2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide

C19H17N5O5S — CID 46896538

IUPAC2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)s2)cc1
InChIInChI=1S/C19H17N5O5S/c1-10-9-11(3-8-14(10)24(27)28)17(26)23-18-15(16(20)25)22-19(30-18)21-12-4-6-13(29-2)7-5-12/h3-9H,1-2H3,(H2,20,25)(H,21,22)(H,23,26)
InChIKeyKNEOWHLVEZHNTL-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.46
Rot. Bonds7

About 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide

2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 46896538) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID46896538
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Name2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)s2)cc1
InChIInChI=1S/C19H17N5O5S/c1-10-9-11(3-8-14(10)24(27)28)17(26)23-18-15(16(20)25)22-19(30-18)21-12-4-6-13(29-2)7-5-12/h3-9H,1-2H3,(H2,20,25)(H,21,22)(H,23,26)
InChIKeyKNEOWHLVEZHNTL-UHFFFAOYSA-N
XLogP3.46
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[4-(2-hydroxyethoxy)anilino]-5-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 59453488
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
2-[(4-methoxybenzoyl)amino]-N-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84550584
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
ethyl 5-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
5-[(4-acetamidobenzoyl)amino]-2-(4-chloroanilino)-1,3-thiazole-4-carboxamide
CID 46234659
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17379303
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
N-(3-methoxy-6-methyl-2-pyridinyl)-3-methyl-4-nitrobenzamide
CID 71982985

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide (CID 46896538) is 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)s2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is KNEOWHLVEZHNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-10-9-11(3-8-14(10)24(27)28)17(26)23-18-15(16(20)25)22-19(30-18)21-12-4-6-13(29-2)7-5-12/h3-9H,1-2H3,(H2,20,25)(H,21,22)(H,23,26).
What are the key properties of 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide?
2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46896538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).