1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol

C16H14ClNOS — CID 52946369

IUPAC1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol
SMILESCc1cc(Cl)ccc1C(C)(O)c1nc2ccccc2s1
InChIInChI=1S/C16H14ClNOS/c1-10-9-11(17)7-8-12(10)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3
InChIKeyDTSMWLQTKIUCPK-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.51
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol

1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol (PubChem CID 52946369) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol
PubChem CID52946369
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol
SMILESCc1cc(Cl)ccc1C(C)(O)c1nc2ccccc2s1
InChIInChI=1S/C16H14ClNOS/c1-10-9-11(17)7-8-12(10)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3
InChIKeyDTSMWLQTKIUCPK-UHFFFAOYSA-N
XLogP4.51
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol (CID 52946369) is 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol is Cc1cc(Cl)ccc1C(C)(O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol?
The InChIKey is DTSMWLQTKIUCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-10-9-11(17)7-8-12(10)16(2,19)15-18-13-5-3-4-6-14(13)20-15/h3-9,19H,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol?
1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol has a molecular weight of 303.81 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(4-chloro-2-methylphenyl)ethanol is sourced from PubChem (CID 52946369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).