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ST 045849

CAT: 0926-SSA66587-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SSA66587-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
442665-87-4
MDL Number
MFCD13704595
Smiles
C1C2CC3CC1CC (C2) (C3) CCN4C (=O) CC (SC4=NC5=CC=C (C=C5) Cl) C (=O) O
Molecular Formula
C23H27ClN2O3S
Molecular Weight
447 g/mol
Controlled
No

Chemical Information

Ogt-IN-2
CAS Number442665-87-4
PubChem CID4297469
IUPAC Name3-[2-(1-adamantyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.0
XLogP6.1
Topological Polar Surface Area95.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity693
SMILES
C1C2CC3CC1CC(C2)(C3)CCN4C(=O)CC(SC4=NC5=CC=C(C=C5)Cl)C(=O)O
InChI
InChI=1S/C23H27ClN2O3S/c24-17-1-3-18(4-2-17)25-22-26(20(27)10-19(30-22)21(28)29)6-5-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-4,14-16,19H,5-13H2,(H,28,29)
InChIKey
HLPZEZRNGAXCJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ogt-IN-2
CAS: 442665-87-4
CID: 4297469
Formula: C23H27ClN2O3S
MW: 447.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.0
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass446.1430916
Monoisotopic Mass446.1430916
Topological Polar Surface Area95.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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