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LTV-1

CAT: 0926-XNA37929-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-XNA37929-04Size:50 mg
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CAS Number
347379-29-7
MDL Number
MFCD02219012
Smiles
CC1=CC=CC=C1N2C (=O) /C (=C/C3=CC=C (C=C3) OCC4=CC (=CC=C4) C (=O) O) /C (=O) NC2=S
Molecular Formula
C26H20N2O5S
Molecular Weight
472.51 g/mol
Controlled
No

Chemical Information

3-[(4-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)methyl]benzoic acid
CAS Number347379-29-7
PubChem CID1920999
IUPAC Name3-[[4-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
Molecular FormulaC26H20N2O5S
Molecular Weight472.5
XLogP4.7
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity835
SMILES
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC(=CC=C4)C(=O)O)/C(=O)NC2=S
InChI
InChI=1S/C26H20N2O5S/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)34)14-17-9-11-20(12-10-17)33-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,34)/b21-14+
InChIKey
DSYDHTCEVHUCPE-KGENOOAVSA-N
Chemical Structure
2D Structure
2D structure of 3-[(4-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)methyl]benzoic acid
CAS: 347379-29-7
CID: 1920999
Formula: C26H20N2O5S
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass472.10929292
Monoisotopic Mass472.10929292
Topological Polar Surface Area128 Ų
Heavy Atom Count34
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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