(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide

C13H15BrN2O2S — CID 97087809

IUPAC(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESC[C@@H](Cc1ccccc1Br)NC(=O)[C@H]1CSC(=O)N1
InChIInChI=1S/C13H15BrN2O2S/c1-8(6-9-4-2-3-5-10(9)14)15-12(17)11-7-19-13(18)16-11/h2-5,8,11H,6-7H2,1H3,(H,15,17)(H,16,18)/t8-,11+/m0/s1
InChIKeySZLWVZXUZMOLQB-GZMMTYOYSA-N
MW343.25 g/mol
LogP2.32
Rot. Bonds4

About (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide

(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 97087809) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID97087809
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESC[C@@H](Cc1ccccc1Br)NC(=O)[C@H]1CSC(=O)N1
InChIInChI=1S/C13H15BrN2O2S/c1-8(6-9-4-2-3-5-10(9)14)15-12(17)11-7-19-13(18)16-11/h2-5,8,11H,6-7H2,1H3,(H,15,17)(H,16,18)/t8-,11+/m0/s1
InChIKeySZLWVZXUZMOLQB-GZMMTYOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.32
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

N-[1-(2-bromophenyl)propan-2-yl]piperidine-2-carboxamide;hydrochloride
CID 119341127
N-[1-(2-bromophenyl)propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119814306
(4R)-N-[(2S)-1-[benzyl(methyl)amino]propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 124614611
2-oxo-N-pent-4-yn-2-yl-1,3-thiazolidine-4-carboxamide
CID 115668999
2-oxo-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 122144017
(2R)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-2-phenylacetic acid
CID 61143353
N-[1-(2-bromophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119940274
(4R)-N-[(R)-[(1S,2R)-2-methylcyclopropyl]-phenylmethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 99847856
(4S)-N-[(R)-[(1S,2R)-2-methylcyclopropyl]-phenylmethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 129423802
N-[2-(1-hydroxyethyl)phenyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 54963556
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
2-amino-N-[1-(2-bromophenyl)propan-2-yl]-2-methylpentanamide;hydrochloride
CID 119814308

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide (CID 97087809) is (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide is C[C@@H](Cc1ccccc1Br)NC(=O)[C@H]1CSC(=O)N1.
What is the InChIKey of (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is SZLWVZXUZMOLQB-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-8(6-9-4-2-3-5-10(9)14)15-12(17)11-7-19-13(18)16-11/h2-5,8,11H,6-7H2,1H3,(H,15,17)(H,16,18)/t8-,11+/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-(2-bromophenyl)propan-2-yl]-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 97087809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).