6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione

C15H10ClNO2S2 — CID 511621

IUPAC6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(Cl)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10ClNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3
InChIKeyAZRFRITZSGOYCI-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.55
Rot. Bonds2

About 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione

6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (PubChem CID 511621) has the molecular formula C15H10ClNO2S2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
PubChem CID511621
Molecular FormulaC15H10ClNO2S2
Molecular Weight335.84 g/mol
Exact Mass334.98
IUPAC Name6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCC1=C(Sc2ccc(Cl)cc2)C(=O)c2sc(C)nc2C1=O
InChIInChI=1S/C15H10ClNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3
InChIKeyAZRFRITZSGOYCI-UHFFFAOYSA-N
XLogP4.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione 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 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione (CID 511621) is 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is CC1=C(Sc2ccc(Cl)cc2)C(=O)c2sc(C)nc2C1=O.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The InChIKey is AZRFRITZSGOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S2/c1-7-12(18)11-15(20-8(2)17-11)13(19)14(7)21-10-5-3-9(16)4-6-10/h3-6H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione has a molecular weight of 335.84 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-2,5-dimethyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).