(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide

C13H12ClFN2O2S — CID 129480269

IUPAC(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)CS1
InChIInChI=1S/C13H12ClFN2O2S/c14-8-2-1-6(3-9(8)15)7-4-10(7)16-12(18)11-5-20-13(19)17-11/h1-3,7,10-11H,4-5H2,(H,16,18)(H,17,19)/t7-,10+,11+/m0/s1
InChIKeyNAVUHZMTVPGWTB-WHGOUJPWSA-N
MW314.77 g/mol
LogP2.28
Rot. Bonds3

About (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide

(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 129480269) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID129480269
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)CS1
InChIInChI=1S/C13H12ClFN2O2S/c14-8-2-1-6(3-9(8)15)7-4-10(7)16-12(18)11-5-20-13(19)17-11/h1-3,7,10-11H,4-5H2,(H,16,18)(H,17,19)/t7-,10+,11+/m0/s1
InChIKeyNAVUHZMTVPGWTB-WHGOUJPWSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxopiperidine-2-carboxamide
CID 146150243
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]urea
CID 156903031
4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209096
N-(5-amino-2-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43600078
2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 61398506
N-(4-bromo-2,5-difluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 107612421
3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 63190046
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(diethylsulfamoyl)benzamide
CID 139011561
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030110
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066314
(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120641228
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120671120

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide (CID 129480269) is (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide is O=C1N[C@@H](C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)CS1.
What is the InChIKey of (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is NAVUHZMTVPGWTB-WHGOUJPWSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-8-2-1-6(3-9(8)15)7-4-10(7)16-12(18)11-5-20-13(19)17-11/h1-3,7,10-11H,4-5H2,(H,16,18)(H,17,19)/t7-,10+,11+/m0/s1.
What are the key properties of (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 314.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 129480269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).