N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide

C12H10N2O2S — CID 60864784

IUPACN-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CSC(=O)N2)c1
InChIInChI=1S/C12H10N2O2S/c1-2-8-4-3-5-9(6-8)13-11(15)10-7-17-12(16)14-10/h1,3-6,10H,7H2,(H,13,15)(H,14,16)
InChIKeyLPRPVCSFINKVCW-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.43
Rot. Bonds2

About N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide

N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 60864784) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID60864784
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC NameN-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CSC(=O)N2)c1
InChIInChI=1S/C12H10N2O2S/c1-2-8-4-3-5-9(6-8)13-11(15)10-7-17-12(16)14-10/h1,3-6,10H,7H2,(H,13,15)(H,14,16)
InChIKeyLPRPVCSFINKVCW-UHFFFAOYSA-N
XLogP1.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559
2-[3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]acetic acid
CID 65346582
2-oxo-N-(3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
CID 61131241
N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469161
N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 82885183
N-(4-bromo-3-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65429945
N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63334680
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
CID 79527469
(4R)-N-[3-(2-aminoethylsulfamoyl)phenyl]-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119465982
2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 61398506
N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583716
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide (CID 60864784) is N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide is C#Cc1cccc(NC(=O)C2CSC(=O)N2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is LPRPVCSFINKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-8-4-3-5-9(6-8)13-11(15)10-7-17-12(16)14-10/h1,3-6,10H,7H2,(H,13,15)(H,14,16).
What are the key properties of N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 246.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60864784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).