4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide

C17H11ClN4O4S — CID 86642827

IUPAC4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(Nc2cc(C=O)ccc2[N+](=O)[O-])nc1-c1ccccc1Cl
InChIInChI=1S/C17H11ClN4O4S/c18-11-4-2-1-3-10(11)14-15(16(19)24)27-17(21-14)20-12-7-9(8-23)5-6-13(12)22(25)26/h1-8H,(H2,19,24)(H,20,21)
InChIKeyUJLYHHDDFSDYOL-UHFFFAOYSA-N
MW402.82 g/mol
LogP4.03
Rot. Bonds6

About 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide

4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide (PubChem CID 86642827) has the molecular formula C17H11ClN4O4S and a molecular weight of 402.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide
PubChem CID86642827
Molecular FormulaC17H11ClN4O4S
Molecular Weight402.82 g/mol
Exact Mass402.02
IUPAC Name4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(Nc2cc(C=O)ccc2[N+](=O)[O-])nc1-c1ccccc1Cl
InChIInChI=1S/C17H11ClN4O4S/c18-11-4-2-1-3-10(11)14-15(16(19)24)27-17(21-14)20-12-7-9(8-23)5-6-13(12)22(25)26/h1-8H,(H2,19,24)(H,20,21)
InChIKeyUJLYHHDDFSDYOL-UHFFFAOYSA-N
XLogP4.03
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide
CID 86642812
4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
CID 86642813
tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate
CID 86642828
methyl 4-(2-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 86660450
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(4-chloro-3-nitrophenyl)methanone
CID 13151122
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110530970
2-amino-N-(2-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 1069355
2-amino-5-(2-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 84700892
2-(4-formyl-2-nitrophenyl)acetamide
CID 87921397
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide (CID 86642827) is 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide is NC(=O)c1sc(Nc2cc(C=O)ccc2[N+](=O)[O-])nc1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide?
The InChIKey is UJLYHHDDFSDYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4S/c18-11-4-2-1-3-10(11)14-15(16(19)24)27-17(21-14)20-12-7-9(8-23)5-6-13(12)22(25)26/h1-8H,(H2,19,24)(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide?
4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide has a molecular weight of 402.82 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86642827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).