3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H11N3O3S — CID 24690033

IUPAC3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C12H11N3O3S/c13-5-8-1-3-9(4-2-8)14-12(18)15-7-19-6-10(15)11(16)17/h1-4,10H,6-7H2,(H,14,18)(H,16,17)
InChIKeyKXYNVMBKRQQDTB-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.55
Rot. Bonds2

About 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 24690033) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID24690033
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C12H11N3O3S/c13-5-8-1-3-9(4-2-8)14-12(18)15-7-19-6-10(15)11(16)17/h1-4,10H,6-7H2,(H,14,18)(H,16,17)
InChIKeyKXYNVMBKRQQDTB-UHFFFAOYSA-N
XLogP1.55
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183483
3-[(4-sulfamoylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61185499
(4S)-N-(4-cyanophenyl)-3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95156736
(4R)-3-[(2-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61191848
(4S)-N-(4-cyanophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95158933
(4R)-3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65437388
3-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62814100
3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65436999
(4S)-N-(4-cyanophenyl)-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxamide
CID 95308769
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 24690033) is 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is N#Cc1ccc(NC(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KXYNVMBKRQQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-5-8-1-3-9(4-2-8)14-12(18)15-7-19-6-10(15)11(16)17/h1-4,10H,6-7H2,(H,14,18)(H,16,17).
What are the key properties of 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 24690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).