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

C17H17N3O5S2 — CID 95155527

IUPAC(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cc([N+](=O)[O-])c(C)s2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-10-13(20(23)24)7-15(27-10)17(22)19-9-26-8-14(19)16(21)18-11-3-5-12(25-2)6-4-11/h3-7,14H,8-9H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyGJENWJWDIYEKJQ-CQSZACIVSA-N
MW407.47 g/mol
LogP3.13
Rot. Bonds5

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

(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 95155527) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
PubChem CID95155527
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cc([N+](=O)[O-])c(C)s2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-10-13(20(23)24)7-15(27-10)17(22)19-9-26-8-14(19)16(21)18-11-3-5-12(25-2)6-4-11/h3-7,14H,8-9H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyGJENWJWDIYEKJQ-CQSZACIVSA-N
XLogP3.13
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 31993614
N-(4-methoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 56785175
(4S)-N-(4-methoxyphenyl)-3-(thiophene-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95233109
(4R)-N-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 99805889
3-acetyl-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42744636
(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 136742385
(4S)-N-(3,4-dimethylphenyl)-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 95158596
ethyl 4-[[3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carbonyl]amino]benzoate
CID 166597024
3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
CID 56530411
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859
3-[2-methoxyethyl(methyl)sulfamoyl]-N-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 75463441

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide (CID 95155527) is (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2cc([N+](=O)[O-])c(C)s2)cc1.
What is the InChIKey of (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GJENWJWDIYEKJQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-10-13(20(23)24)7-15(27-10)17(22)19-9-26-8-14(19)16(21)18-11-3-5-12(25-2)6-4-11/h3-7,14H,8-9H2,1-2H3,(H,18,21)/t14-/m1/s1.
What are the key properties of (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide?
(4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-methoxyphenyl)-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95155527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).