7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol

C18H18ClNOS — CID 70981229

IUPAC7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol
SMILESCc1cc2nc(CC(C)C)sc2c(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H18ClNOS/c1-10(2)8-15-20-14-9-11(3)17(21)16(18(14)22-15)12-4-6-13(19)7-5-12/h4-7,9-10,21H,8H2,1-3H3
InChIKeyRMZMYSVNLAAHDI-UHFFFAOYSA-N
MW331.87 g/mol
LogP5.83
Rot. Bonds3

About 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol

7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol (PubChem CID 70981229) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol
PubChem CID70981229
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol
SMILESCc1cc2nc(CC(C)C)sc2c(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H18ClNOS/c1-10(2)8-15-20-14-9-11(3)17(21)16(18(14)22-15)12-4-6-13(19)7-5-12/h4-7,9-10,21H,8H2,1-3H3
InChIKeyRMZMYSVNLAAHDI-UHFFFAOYSA-N
XLogP5.83
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.87
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol (CID 70981229) is 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol is Cc1cc2nc(CC(C)C)sc2c(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol?
The InChIKey is RMZMYSVNLAAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-10(2)8-15-20-14-9-11(3)17(21)16(18(14)22-15)12-4-6-13(19)7-5-12/h4-7,9-10,21H,8H2,1-3H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol?
7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol has a molecular weight of 331.87 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 70981229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).