(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide

C16H16N2O3S — CID 95908740

IUPAC(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@@H](C(=O)N[C@H](c2cc3ccccc3o2)C2CC2)CS1
InChIInChI=1S/C16H16N2O3S/c19-15(11-8-22-16(20)17-11)18-14(9-5-6-9)13-7-10-3-1-2-4-12(10)21-13/h1-4,7,9,11,14H,5-6,8H2,(H,17,20)(H,18,19)/t11-,14+/m1/s1
InChIKeyJLJJIBZAYGQOKI-RISCZKNCSA-N
MW316.38 g/mol
LogP2.83
Rot. Bonds4

About (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide

(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 95908740) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID95908740
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@@H](C(=O)N[C@H](c2cc3ccccc3o2)C2CC2)CS1
InChIInChI=1S/C16H16N2O3S/c19-15(11-8-22-16(20)17-11)18-14(9-5-6-9)13-7-10-3-1-2-4-12(10)21-13/h1-4,7,9,11,14H,5-6,8H2,(H,17,20)(H,18,19)/t11-,14+/m1/s1
InChIKeyJLJJIBZAYGQOKI-RISCZKNCSA-N
XLogP2.83
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 75375667
(2R)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-methylsulfonylpropanamide
CID 96532979
(4S)-N-[(R)-[(1S,2R)-2-methylcyclopropyl]-phenylmethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 129423802
1-[(R)-1-benzofuran-2-yl(cyclopropyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 97319276
(2S)-N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 95905263
(2S)-N-[1-(1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119272386
[1-benzofuran-2-yl(thiolan-3-yl)methyl]hydrazine
CID 105337847
5-[[[(R)-1-benzofuran-2-yl(cyclopropyl)methyl]amino]methyl]thiophene-3-carboxamide
CID 97236058
[1-benzofuran-2-yl(cyclobutyl)methyl]hydrazine
CID 105218447
(5S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97223420
N-[1-(1-benzofuran-2-yl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423092
(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 97087809

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide (CID 95908740) is (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide is O=C1N[C@@H](C(=O)N[C@H](c2cc3ccccc3o2)C2CC2)CS1.
What is the InChIKey of (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is JLJJIBZAYGQOKI-RISCZKNCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(11-8-22-16(20)17-11)18-14(9-5-6-9)13-7-10-3-1-2-4-12(10)21-13/h1-4,7,9,11,14H,5-6,8H2,(H,17,20)(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95908740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).