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

C16H13N3O4S — CID 16850695

IUPAC2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccccc1C(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1C
InChIInChI=1S/C16H13N3O4S/c1-18-12-9-10(19(21)22)7-8-14(12)24-16(18)17-15(20)11-5-3-4-6-13(11)23-2/h3-9H,1-2H3/b17-16-
InChIKeyXKFOHJUISMWFAJ-MSUUIHNZSA-N
MW343.36 g/mol
LogP2.90
Rot. Bonds3

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

2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16850695) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16850695
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccccc1C(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1C
InChIInChI=1S/C16H13N3O4S/c1-18-12-9-10(19(21)22)7-8-14(12)24-16(18)17-15(20)11-5-3-4-6-13(11)23-2/h3-9H,1-2H3/b17-16-
InChIKeyXKFOHJUISMWFAJ-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

2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852004
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
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
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 16850695) is 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is COc1ccccc1C(=O)/N=c1\sc2ccc([N+](=O)[O-])cc2n1C.
What is the InChIKey of 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is XKFOHJUISMWFAJ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-18-12-9-10(19(21)22)7-8-14(12)24-16(18)17-15(20)11-5-3-4-6-13(11)23-2/h3-9H,1-2H3/b17-16-.
What are the key properties of 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide?
2-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 2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).