2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole

C15H12ClNOS3 — CID 19747074

IUPAC2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H12ClNOS3/c1-2-18-11-5-8-13-14(9-11)19-15(17-13)21-20-12-6-3-10(16)4-7-12/h3-9H,2H2,1H3
InChIKeySKVRAYIFVRTNFE-UHFFFAOYSA-N
MW353.92 g/mol
LogP6.15
Rot. Bonds5

About 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole

2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole (PubChem CID 19747074) has the molecular formula C15H12ClNOS3 and a molecular weight of 353.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole
PubChem CID19747074
Molecular FormulaC15H12ClNOS3
Molecular Weight353.92 g/mol
Exact Mass352.98
IUPAC Name2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SSc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H12ClNOS3/c1-2-18-11-5-8-13-14(9-11)19-15(17-13)21-20-12-6-3-10(16)4-7-12/h3-9H,2H2,1H3
InChIKeySKVRAYIFVRTNFE-UHFFFAOYSA-N
XLogP6.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.92
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole?
The IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole (CID 19747074) is 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole?
The canonical SMILES for 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole is CCOc1ccc2nc(SSc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole?
The InChIKey is SKVRAYIFVRTNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS3/c1-2-18-11-5-8-13-14(9-11)19-15(17-13)21-20-12-6-3-10(16)4-7-12/h3-9H,2H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole?
2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole has a molecular weight of 353.92 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)disulfanyl]-6-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 19747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).