2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one

C14H10ClNO2S — CID 56673607

IUPAC2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one
SMILESCOc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H10ClNO2S/c1-18-11-6-7-12-13(8-11)19-16(14(12)17)10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyQVARFNHCTDWHGS-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.71
Rot. Bonds2

About 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one

2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one (PubChem CID 56673607) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one
PubChem CID56673607
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one
SMILESCOc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H10ClNO2S/c1-18-11-6-7-12-13(8-11)19-16(14(12)17)10-4-2-9(15)3-5-10/h2-8H,1H3
InChIKeyQVARFNHCTDWHGS-UHFFFAOYSA-N
XLogP3.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one (CID 56673607) is 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one is COc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one?
The InChIKey is QVARFNHCTDWHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c1-18-11-6-7-12-13(8-11)19-16(14(12)17)10-4-2-9(15)3-5-10/h2-8H,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one?
2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one has a molecular weight of 291.76 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-methoxy-1,2-benzothiazol-3-one is sourced from PubChem (CID 56673607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).