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

C18H16Cl2N2O3S3 — CID 41124577

IUPACN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H16Cl2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-
InChIKeyMVDQAJMJXFVCKF-UZYVYHOESA-N
MW475.44 g/mol
LogP4.27
Rot. Bonds6

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

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide (PubChem CID 41124577) has the molecular formula C18H16Cl2N2O3S3 and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
PubChem CID41124577
Molecular FormulaC18H16Cl2N2O3S3
Molecular Weight475.44 g/mol
Exact Mass473.97
IUPAC NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
SMILESCSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H16Cl2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-
InChIKeyMVDQAJMJXFVCKF-UZYVYHOESA-N
XLogP4.27
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide?
The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide (CID 41124577) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide.
What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide?
The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide is CSCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide?
The InChIKey is MVDQAJMJXFVCKF-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S3/c1-26-9-8-22-15-7-4-13(20)10-16(15)27-18(22)21-17(23)11-28(24,25)14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-18-.
What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide?
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide has a molecular weight of 475.44 g/mol, XLogP of 4.27, 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-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 41124577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).