4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

C15H11N3O4S — CID 16850442

IUPAC4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C15H11N3O4S/c1-22-11-5-2-9(3-6-11)14(19)17-15-16-12-8-10(18(20)21)4-7-13(12)23-15/h2-8H,1H3,(H,16,17,19)
InChIKeyCIVPDXQCFFDJTF-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.47
Rot. Bonds4

About 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850442) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850442
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C15H11N3O4S/c1-22-11-5-2-9(3-6-11)14(19)17-15-16-12-8-10(18(20)21)4-7-13(12)23-15/h2-8H,1H3,(H,16,17,19)
InChIKeyCIVPDXQCFFDJTF-UHFFFAOYSA-N
XLogP3.47
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.47
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

methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947933
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850442) is 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CIVPDXQCFFDJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-22-11-5-2-9(3-6-11)14(19)17-15-16-12-8-10(18(20)21)4-7-13(12)23-15/h2-8H,1H3,(H,16,17,19).
What are the key properties of 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 329.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).