(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide

C17H17N3O4S2 — CID 31993614

IUPAC(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1sc(C(=O)N2CSC[C@@H]2C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-11-13(20(23)24)7-15(26-11)17(22)19-10-25-9-14(19)16(21)18-8-12-5-3-2-4-6-12/h2-7,14H,8-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyYPHLUJXNCHSGHE-CQSZACIVSA-N
MW391.47 g/mol
LogP2.80
Rot. Bonds5

About (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide

(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 31993614) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
PubChem CID31993614
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1sc(C(=O)N2CSC[C@@H]2C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S2/c1-11-13(20(23)24)7-15(26-11)17(22)19-10-25-9-14(19)16(21)18-8-12-5-3-2-4-6-12/h2-7,14H,8-10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyYPHLUJXNCHSGHE-CQSZACIVSA-N
XLogP2.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95155527
(4S)-N-benzyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 809777
(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 31982484
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
(4R)-3-benzoyl-N-[(4-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55938881
(4R)-3-benzoyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 55938539
methyl N-[4-[[[(4R)-3-benzoyl-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]carbamate
CID 55939179
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
N-benzyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]-1,3-thiazolidine-4-carboxamide
CID 43073205
(4S)-N-(cyclopropylmethyl)-3-(3-methyl-4-nitrobenzoyl)-1,3-thiazolidine-4-carboxamide
CID 95271806
(4S)-N-benzyl-3-(2-pyridin-3-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 97212140
(4S)-N-benzyl-3-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 31988319

Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide (CID 31993614) is (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide is Cc1sc(C(=O)N2CSC[C@@H]2C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is YPHLUJXNCHSGHE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-13(20(23)24)7-15(26-11)17(22)19-10-25-9-14(19)16(21)18-8-12-5-3-2-4-6-12/h2-7,14H,8-10H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 31993614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).