2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol

C20H14ClNOS — CID 2210450

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
SMILESOc1ccc(Cc2ccccc2Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H14ClNOS/c21-16-6-2-1-5-14(16)11-13-9-10-18(23)15(12-13)20-22-17-7-3-4-8-19(17)24-20/h1-10,12,23H,11H2
InChIKeyXJJHVWLLOZMAQS-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.91
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol

2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol (PubChem CID 2210450) has the molecular formula C20H14ClNOS and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
PubChem CID2210450
Molecular FormulaC20H14ClNOS
Molecular Weight351.86 g/mol
Exact Mass351.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
SMILESOc1ccc(Cc2ccccc2Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H14ClNOS/c21-16-6-2-1-5-14(16)11-13-9-10-18(23)15(12-13)20-22-17-7-3-4-8-19(17)24-20/h1-10,12,23H,11H2
InChIKeyXJJHVWLLOZMAQS-UHFFFAOYSA-N
XLogP5.91
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol (CID 2210450) is 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol is Oc1ccc(Cc2ccccc2Cl)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol?
The InChIKey is XJJHVWLLOZMAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNOS/c21-16-6-2-1-5-14(16)11-13-9-10-18(23)15(12-13)20-22-17-7-3-4-8-19(17)24-20/h1-10,12,23H,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol?
2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol has a molecular weight of 351.86 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol is sourced from PubChem (CID 2210450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).