2-(4-chlorophenyl)-1,3-benzothiazine-4-thione

C14H8ClNS2 — CID 14743827

IUPAC2-(4-chlorophenyl)-1,3-benzothiazine-4-thione
SMILESS=c1nc(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C14H8ClNS2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H
InChIKeyLTWCMHIRTDTJFH-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.35
Rot. Bonds1

About 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione

2-(4-chlorophenyl)-1,3-benzothiazine-4-thione (PubChem CID 14743827) has the molecular formula C14H8ClNS2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-benzothiazine-4-thione
PubChem CID14743827
Molecular FormulaC14H8ClNS2
Molecular Weight289.81 g/mol
Exact Mass288.98
IUPAC Name2-(4-chlorophenyl)-1,3-benzothiazine-4-thione
SMILESS=c1nc(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C14H8ClNS2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H
InChIKeyLTWCMHIRTDTJFH-UHFFFAOYSA-N
XLogP5.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione?
The IUPAC name of 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione (CID 14743827) is 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione is S=c1nc(-c2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione?
The InChIKey is LTWCMHIRTDTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNS2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione?
2-(4-chlorophenyl)-1,3-benzothiazine-4-thione has a molecular weight of 289.81 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-benzothiazine-4-thione is sourced from PubChem (CID 14743827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).