bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate

C20H14Cl2N2O4S4 — CID 70436746

IUPACbis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate
SMILESCc1cc(Cl)cc2sc(SOC(=O)CCC(=O)OSc3nc4c(C)cc(Cl)cc4s3)nc12
InChIInChI=1S/C20H14Cl2N2O4S4/c1-9-5-11(21)7-13-17(9)23-19(29-13)31-27-15(25)3-4-16(26)28-32-20-24-18-10(2)6-12(22)8-14(18)30-20/h5-8H,3-4H2,1-2H3
InChIKeyJCFVXDJGAMXHLQ-UHFFFAOYSA-N
MW545.52 g/mol
LogP7.41
Rot. Bonds7

About bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate

bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate (PubChem CID 70436746) has the molecular formula C20H14Cl2N2O4S4 and a molecular weight of 545.52 g/mol. Its IUPAC name is bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate.

Molecular Properties

Compound Namebis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate
PubChem CID70436746
Molecular FormulaC20H14Cl2N2O4S4
Molecular Weight545.52 g/mol
Exact Mass543.92
IUPAC Namebis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate
SMILESCc1cc(Cl)cc2sc(SOC(=O)CCC(=O)OSc3nc4c(C)cc(Cl)cc4s3)nc12
InChIInChI=1S/C20H14Cl2N2O4S4/c1-9-5-11(21)7-13-17(9)23-19(29-13)31-27-15(25)3-4-16(26)28-32-20-24-18-10(2)6-12(22)8-14(18)30-20/h5-8H,3-4H2,1-2H3
InChIKeyJCFVXDJGAMXHLQ-UHFFFAOYSA-N
XLogP7.41
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate?
The IUPAC name of bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate (CID 70436746) is bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate.
What is the SMILES notation for bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate?
The canonical SMILES for bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate is Cc1cc(Cl)cc2sc(SOC(=O)CCC(=O)OSc3nc4c(C)cc(Cl)cc4s3)nc12.
What is the InChIKey of bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate?
The InChIKey is JCFVXDJGAMXHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4S4/c1-9-5-11(21)7-13-17(9)23-19(29-13)31-27-15(25)3-4-16(26)28-32-20-24-18-10(2)6-12(22)8-14(18)30-20/h5-8H,3-4H2,1-2H3.
What are the key properties of bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate?
bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate has a molecular weight of 545.52 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate is sourced from PubChem (CID 70436746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).