4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide

C21H15N3O4S — CID 7917259

IUPAC4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S/c1-28-19-9-8-16(11-18(19)24(26)27)20(25)23-21-22-17(12-29-21)15-7-6-13-4-2-3-5-14(13)10-15/h2-12H,1H3,(H,22,23,25)
InChIKeyKJFGPCGPMVPXJU-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.13
Rot. Bonds5

About 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide

4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 7917259) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID7917259
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4S/c1-28-19-9-8-16(11-18(19)24(26)27)20(25)23-21-22-17(12-29-21)15-7-6-13-4-2-3-5-14(13)10-15/h2-12H,1H3,(H,22,23,25)
InChIKeyKJFGPCGPMVPXJU-UHFFFAOYSA-N
XLogP5.13
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.13
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

4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132
3-methoxy-4-methyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 18229856
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)naphthalene-2-carboxamide
CID 7917223
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
1-N,4-N-bis(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 5130675
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
3,4-dimethyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4277786
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 7917259) is 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide is COc1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is KJFGPCGPMVPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-28-19-9-8-16(11-18(19)24(26)27)20(25)23-21-22-17(12-29-21)15-7-6-13-4-2-3-5-14(13)10-15/h2-12H,1H3,(H,22,23,25).
What are the key properties of 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 405.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 7917259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).