2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide

C17H12ClN3O3S — CID 55798911

IUPAC2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClN3O3S/c18-13-7-5-11(6-8-13)17-20-14(10-25-17)16(22)19-9-12-3-1-2-4-15(12)21(23)24/h1-8,10H,9H2,(H,19,22)
InChIKeyHUNRPICFHWGZPQ-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide

2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 55798911) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID55798911
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H12ClN3O3S/c18-13-7-5-11(6-8-13)17-20-14(10-25-17)16(22)19-9-12-3-1-2-4-15(12)21(23)24/h1-8,10H,9H2,(H,19,22)
InChIKeyHUNRPICFHWGZPQ-UHFFFAOYSA-N
XLogP4.30
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[2-(hydroxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 110902537
N-(2-aminoethyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 39162463
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47249635
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[(2-nitrophenyl)methyl]acetamide
CID 78891113
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
2-(4-chlorophenyl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 119508471
2-(4-chlorophenyl)-N-phenylmethoxy-1,3-thiazole-4-carboxamide
CID 41450831
2-(4-chlorophenyl)-N-[2-(methylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24670372
2-(4-chlorophenyl)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120827406
N-[(2-chlorophenyl)methyl]-2-(2-pyrrolidin-1-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53036726
N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 87004911

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 55798911) is 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1[N+](=O)[O-])c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HUNRPICFHWGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c18-13-7-5-11(6-8-13)17-20-14(10-25-17)16(22)19-9-12-3-1-2-4-15(12)21(23)24/h1-8,10H,9H2,(H,19,22).
What are the key properties of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 373.82 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).