1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol

C16H14ClNO2S — CID 70982458

IUPAC1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol
SMILESCc1cc2ncsc2c(-c2ccc(Cl)cc2)c1C(O)CO
InChIInChI=1S/C16H14ClNO2S/c1-9-6-12-16(21-8-18-12)15(14(9)13(20)7-19)10-2-4-11(17)5-3-10/h2-6,8,13,19-20H,7H2,1H3
InChIKeyVPUJYIPHMBPAAZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.95
Rot. Bonds3

About 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol

1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol (PubChem CID 70982458) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol
PubChem CID70982458
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol
SMILESCc1cc2ncsc2c(-c2ccc(Cl)cc2)c1C(O)CO
InChIInChI=1S/C16H14ClNO2S/c1-9-6-12-16(21-8-18-12)15(14(9)13(20)7-19)10-2-4-11(17)5-3-10/h2-6,8,13,19-20H,7H2,1H3
InChIKeyVPUJYIPHMBPAAZ-UHFFFAOYSA-N
XLogP3.95
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol?
The IUPAC name of 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol (CID 70982458) is 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol is Cc1cc2ncsc2c(-c2ccc(Cl)cc2)c1C(O)CO.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol?
The InChIKey is VPUJYIPHMBPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-9-6-12-16(21-8-18-12)15(14(9)13(20)7-19)10-2-4-11(17)5-3-10/h2-6,8,13,19-20H,7H2,1H3.
What are the key properties of 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol?
1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol has a molecular weight of 319.81 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]ethane-1,2-diol is sourced from PubChem (CID 70982458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).