2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C23H16ClN3O4S — CID 2257408

IUPAC2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16ClN3O4S/c1-31-17-12-8-14(9-13-17)20-21(15-6-10-16(11-7-15)27(29)30)32-23(25-20)26-22(28)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,25,26,28)
InChIKeyJZTUJDSVIXESJK-UHFFFAOYSA-N
MW465.92 g/mol
LogP6.30
Rot. Bonds6

About 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2257408) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID2257408
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16ClN3O4S/c1-31-17-12-8-14(9-13-17)20-21(15-6-10-16(11-7-15)27(29)30)32-23(25-20)26-22(28)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,25,26,28)
InChIKeyJZTUJDSVIXESJK-UHFFFAOYSA-N
XLogP6.30
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 126057492
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
N-(4,5-diphenyl-1,3-thiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 18279241
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 2257408) is 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is JZTUJDSVIXESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-31-17-12-8-14(9-13-17)20-21(15-6-10-16(11-7-15)27(29)30)32-23(25-20)26-22(28)18-4-2-3-5-19(18)24/h2-13H,1H3,(H,25,26,28).
What are the key properties of 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 465.92 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2257408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).