N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide

C18H14ClN3O4S — CID 60619782

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3C)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O4S/c1-10-7-12(22(24)25)4-5-13(10)17(23)21-18-20-15(9-27-18)11-3-6-16(26-2)14(19)8-11/h3-9H,1-2H3,(H,20,21,23)
InChIKeySWNGZQDVMNQPHH-UHFFFAOYSA-N
MW403.85 g/mol
LogP4.94
Rot. Bonds5

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide (PubChem CID 60619782) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
PubChem CID60619782
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3C)n2)cc1Cl
InChIInChI=1S/C18H14ClN3O4S/c1-10-7-12(22(24)25)4-5-13(10)17(23)21-18-20-15(9-27-18)11-3-6-16(26-2)14(19)8-11/h3-9H,1-2H3,(H,20,21,23)
InChIKeySWNGZQDVMNQPHH-UHFFFAOYSA-N
XLogP4.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.94
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-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963342
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 3267150
2-chloro-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 55722787
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-2-iodobenzamide
CID 38928487
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
2-methoxy-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 112795463
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 7603429
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide (CID 60619782) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3C)n2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide?
The InChIKey is SWNGZQDVMNQPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-10-7-12(22(24)25)4-5-13(10)17(23)21-18-20-15(9-27-18)11-3-6-16(26-2)14(19)8-11/h3-9H,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide has a molecular weight of 403.85 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 60619782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).