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

C16H12ClN3O3S — CID 4303387

IUPAC2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-19-13-8-7-10(20(22)23)9-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-
InChIKeyKKWOOYPERIGHJP-VLGSPTGOSA-N
MW361.81 g/mol
LogP4.03
Rot. Bonds3

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

2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4303387) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4303387
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-19-13-8-7-10(20(22)23)9-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-
InChIKeyKKWOOYPERIGHJP-VLGSPTGOSA-N
XLogP4.03
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.03
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

2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
CID 4124535
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4192619
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 41004794

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 4303387) is 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccccc2Cl)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KKWOOYPERIGHJP-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-2-19-13-8-7-10(20(22)23)9-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-.
What are the key properties of 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 361.81 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4303387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).