4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide

C16H10N4O3S — CID 16850647

IUPAC4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H10N4O3S/c1-19-13-8-12(20(22)23)6-7-14(13)24-16(19)18-15(21)11-4-2-10(9-17)3-5-11/h2-8H,1H3/b18-16-
InChIKeyWVTVFVUBZJRRHS-VLGSPTGOSA-N
MW338.35 g/mol
LogP2.76
Rot. Bonds2

About 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide

4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16850647) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16850647
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H10N4O3S/c1-19-13-8-12(20(22)23)6-7-14(13)24-16(19)18-15(21)11-4-2-10(9-17)3-5-11/h2-8H,1H3/b18-16-
InChIKeyWVTVFVUBZJRRHS-VLGSPTGOSA-N
XLogP2.76
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
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-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16850685
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850695
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850684
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 16850647) is 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WVTVFVUBZJRRHS-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H10N4O3S/c1-19-13-8-12(20(22)23)6-7-14(13)24-16(19)18-15(21)11-4-2-10(9-17)3-5-11/h2-8H,1H3/b18-16-.
What are the key properties of 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 338.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16850647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).