N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide

C22H14ClN3O3S — CID 2257051

IUPACN-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClN3O3S/c23-16-12-10-14(11-13-16)19-20(15-6-2-1-3-7-15)30-22(24-19)25-21(27)17-8-4-5-9-18(17)26(28)29/h1-13H,(H,24,25,27)
InChIKeyXGMMRYWNSBXEQA-UHFFFAOYSA-N
MW435.89 g/mol
LogP6.29
Rot. Bonds5

About N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide

N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 2257051) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID2257051
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC NameN-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClN3O3S/c23-16-12-10-14(11-13-16)19-20(15-6-2-1-3-7-15)30-22(24-19)25-21(27)17-8-4-5-9-18(17)26(28)29/h1-13H,(H,24,25,27)
InChIKeyXGMMRYWNSBXEQA-UHFFFAOYSA-N
XLogP6.29
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 56.29
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

2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 19133212
2,5-dichloro-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 4307755
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 126057492
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 2257051) is N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide is O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is XGMMRYWNSBXEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-16-12-10-14(11-13-16)19-20(15-6-2-1-3-7-15)30-22(24-19)25-21(27)17-8-4-5-9-18(17)26(28)29/h1-13H,(H,24,25,27).
What are the key properties of N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide?
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide has a molecular weight of 435.89 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 2257051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).