2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

C18H16ClN3O5S3 — CID 41125261

IUPAC2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16ClN3O5S3/c1-28-9-8-21-15-7-4-13(22(24)25)10-16(15)29-18(21)20-17(23)11-30(26,27)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b20-18-
InChIKeyUHYVWVZKWLCOMY-ZZEZOPTASA-N
MW486.00 g/mol
LogP3.53
Rot. Bonds7

About 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41125261) has the molecular formula C18H16ClN3O5S3 and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41125261
Molecular FormulaC18H16ClN3O5S3
Molecular Weight486.00 g/mol
Exact Mass484.99
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16ClN3O5S3/c1-28-9-8-21-15-7-4-13(22(24)25)10-16(15)29-18(21)20-17(23)11-30(26,27)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b20-18-
InChIKeyUHYVWVZKWLCOMY-ZZEZOPTASA-N
XLogP3.53
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (CID 41125261) is 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is UHYVWVZKWLCOMY-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H16ClN3O5S3/c1-28-9-8-21-15-7-4-13(22(24)25)10-16(15)29-18(21)20-17(23)11-30(26,27)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b20-18-.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 486.00 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41125261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).