N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide

C19H19ClN2O3S3 — CID 41124574

IUPACN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3S3/c1-13-3-6-15(7-4-13)28(24,25)12-18(23)21-19-22(9-10-26-2)16-8-5-14(20)11-17(16)27-19/h3-8,11H,9-10,12H2,1-2H3/b21-19-
InChIKeyOHOADFXRQSDSLY-VZCXRCSSSA-N
MW455.03 g/mol
LogP3.93
Rot. Bonds6

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 41124574) has the molecular formula C19H19ClN2O3S3 and a molecular weight of 455.03 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
PubChem CID41124574
Molecular FormulaC19H19ClN2O3S3
Molecular Weight455.03 g/mol
Exact Mass454.02
IUPAC NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3S3/c1-13-3-6-15(7-4-13)28(24,25)12-18(23)21-19-22(9-10-26-2)16-8-5-14(20)11-17(16)27-19/h3-8,11H,9-10,12H2,1-2H3/b21-19-
InChIKeyOHOADFXRQSDSLY-VZCXRCSSSA-N
XLogP3.93
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
CID 7519784
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125261
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41124552
2-(2,4-dichlorophenoxy)-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124805

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide (CID 41124574) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide is CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is OHOADFXRQSDSLY-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S3/c1-13-3-6-15(7-4-13)28(24,25)12-18(23)21-19-22(9-10-26-2)16-8-5-14(20)11-17(16)27-19/h3-8,11H,9-10,12H2,1-2H3/b21-19-.
What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide?
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 455.03 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 41124574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).