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

C16H13N3O4S — CID 16850634

IUPAC4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C16H13N3O4S/c1-18-13-9-11(19(21)22)5-8-14(13)24-16(18)17-15(20)10-3-6-12(23-2)7-4-10/h3-9H,1-2H3/b17-16-
InChIKeyVSOJLOQTDQENOE-MSUUIHNZSA-N
MW343.36 g/mol
LogP2.90
Rot. Bonds3

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

4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16850634) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16850634
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C16H13N3O4S/c1-18-13-9-11(19(21)22)5-8-14(13)24-16(18)17-15(20)10-3-6-12(23-2)7-4-10/h3-9H,1-2H3/b17-16-
InChIKeyVSOJLOQTDQENOE-MSUUIHNZSA-N
XLogP2.90
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.90
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-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
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)-3-phenoxybenzamide
CID 16850698
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
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 16850634) is 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is COc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1.
What is the InChIKey of 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is VSOJLOQTDQENOE-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-18-13-9-11(19(21)22)5-8-14(13)24-16(18)17-15(20)10-3-6-12(23-2)7-4-10/h3-9H,1-2H3/b17-16-.
What are the key properties of 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 343.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16850634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).