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ICRT14-d5

CAT: 1596-AR-I01125-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01125-02Size:25 Units
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CAS Number
1795144-12-5
Synonyms
(Z) -5- ((2,5-dimethyl-1- (pyridin-3-yl) -1H-pyrrol-3-yl) methylene) -3-phenylthiazolidine-2,4-dione-D5; 5-[[2,5-Dimethyl-1- (3-pyridinyl) -1H-pyrrol-3-yl]methylene]-3- (phenyl-d5) -2,4-thiazolidinedione; iCRT 14-d5; iCRT14-d5
Molecular Formula
C21H12D5N3O2S
Molecular Weight
380.48
API Name
Icrt14

Chemical Information

iCRT-14-d5
CAS Number1795144-12-5
PubChem CID71749442
IUPAC Name(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazolidine-2,4-dione
Molecular FormulaC21H17N3O2S
Molecular Weight380.5
XLogP4.1
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity617
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])N2C(=O)/C(=C/C3=C(N(C(=C3)C)C4=CN=CC=C4)C)/SC2=O)[2H])[2H]
InChI
InChI=1S/C21H17N3O2S/c1-14-11-16(15(2)23(14)18-9-6-10-22-13-18)12-19-20(25)24(21(26)27-19)17-7-4-3-5-8-17/h3-13H,1-2H3/b19-12-/i3D,4D,5D,7D,8D
InChIKey
NCSHZXNGQYSKLR-CNCXFELZSA-N
Chemical Structure
2D Structure
2D structure of iCRT-14-d5
CAS: 1795144-12-5
CID: 71749442
Formula: C21H17N3O2S
MW: 380.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.5
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass380.13553170
Monoisotopic Mass380.13553170
Topological Polar Surface Area80.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity617
Isotope Atom Count5
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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