5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide

C18H15N3O4S — CID 47846073

IUPAC5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1
InChIInChI=1S/C18H15N3O4S/c1-11-3-5-12(6-4-11)15-10-26-18(19-15)20-17(22)14-9-13(25-2)7-8-16(14)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyTUMPAULRWVHOCW-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.29
Rot. Bonds5

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

5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (PubChem CID 47846073) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
PubChem CID47846073
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1
InChIInChI=1S/C18H15N3O4S/c1-11-3-5-12(6-4-11)15-10-26-18(19-15)20-17(22)14-9-13(25-2)7-8-16(14)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyTUMPAULRWVHOCW-UHFFFAOYSA-N
XLogP4.29
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.29
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

2,5-dimethoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848687
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
2,5-dimethoxy-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848702
5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 27873181
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197461
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
methane;4-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 158194768
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide (CID 47846073) is 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is COc1ccc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1.
What is the InChIKey of 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
The InChIKey is TUMPAULRWVHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-11-3-5-12(6-4-11)15-10-26-18(19-15)20-17(22)14-9-13(25-2)7-8-16(14)21(23)24/h3-10H,1-2H3,(H,19,20,22).
What are the key properties of 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide?
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide has a molecular weight of 369.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 47846073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).