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

C23H17N3O4S — CID 2257335

IUPACN-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-19-13-9-15(10-14-19)20-21(16-7-11-18(12-8-16)26(28)29)31-23(24-20)25-22(27)17-5-3-2-4-6-17/h2-14H,1H3,(H,24,25,27)
InChIKeyCORYNVWYUVDRMH-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.65
Rot. Bonds6

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

N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2257335) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID2257335
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC NameN-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-19-13-9-15(10-14-19)20-21(16-7-11-18(12-8-16)26(28)29)31-23(24-20)25-22(27)17-5-3-2-4-6-17/h2-14H,1H3,(H,24,25,27)
InChIKeyCORYNVWYUVDRMH-UHFFFAOYSA-N
XLogP5.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.65
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-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
4-Methoxy-N-(4-phenyl-2-thiazolyl)benzamide
CID 668712
5-LOX inhibitor 2m [PMID: 30199704]
CID 134813912
A1AR antagonist 3
CID 129834603
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-(4-methoxyphenyl)methanone
CID 2814831
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
Methyl 3-[4-(4-methoxyphenyl)-2-(phenylamino)-1,3-thiazol-5-yl]propanoate
CID 1861424
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 5207804
5-benzyl-4-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]thiazol-2-amine
CID 72706880
N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 982689
4-[[4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-yl](propionyl)amino]benzoic acid
CID 1313486
4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1380986

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 2257335) is N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is CORYNVWYUVDRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-30-19-13-9-15(10-14-19)20-21(16-7-11-18(12-8-16)26(28)29)31-23(24-20)25-22(27)17-5-3-2-4-6-17/h2-14H,1H3,(H,24,25,27).
What are the key properties of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 431.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2257335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).