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

C16H13N3O3S2 — CID 16850744

IUPACN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C16H13N3O3S2/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-
InChIKeyJGRGJUCZTKBFJG-MSUUIHNZSA-N
MW359.43 g/mol
LogP3.61
Rot. Bonds3

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

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide (PubChem CID 16850744) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
PubChem CID16850744
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1
InChIInChI=1S/C16H13N3O3S2/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-
InChIKeyJGRGJUCZTKBFJG-MSUUIHNZSA-N
XLogP3.61
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.61
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-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
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
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide?
The IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide (CID 16850744) is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2C)cc1.
What is the InChIKey of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide?
The InChIKey is JGRGJUCZTKBFJG-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O3S2/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 N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide?
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide has a molecular weight of 359.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide is sourced from PubChem (CID 16850744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).