N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide

C17H15N3O3S — CID 4161192

IUPACN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
SMILESCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N3O3S/c1-3-19-14-8-7-13(20(22)23)10-15(14)24-17(19)18-16(21)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3/b18-17-
InChIKeyXWQXJMWZUYFZTD-ZCXUNETKSA-N
MW341.39 g/mol
LogP3.68
Rot. Bonds3

About N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide

N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide (PubChem CID 4161192) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
PubChem CID4161192
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
SMILESCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N3O3S/c1-3-19-14-8-7-13(20(22)23)10-15(14)24-17(19)18-16(21)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3/b18-17-
InChIKeyXWQXJMWZUYFZTD-ZCXUNETKSA-N
XLogP3.68
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4170851
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide (CID 4161192) is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide.
What is the SMILES notation for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The canonical SMILES for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide is CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
The InChIKey is XWQXJMWZUYFZTD-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-19-14-8-7-13(20(22)23)10-15(14)24-17(19)18-16(21)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3/b18-17-.
What are the key properties of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide?
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide has a molecular weight of 341.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide is sourced from PubChem (CID 4161192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).