2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C15H17NOS — CID 62089196

IUPAC2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCc1cccc(Cc2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C15H17NOS/c1-10-4-2-5-11(8-10)9-14-16-12-6-3-7-13(17)15(12)18-14/h2,4-5,8,13,17H,3,6-7,9H2,1H3
InChIKeyVPDCDYSDOVJIMR-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.41
Rot. Bonds2

About 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62089196) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62089196
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCc1cccc(Cc2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C15H17NOS/c1-10-4-2-5-11(8-10)9-14-16-12-6-3-7-13(17)15(12)18-14/h2,4-5,8,13,17H,3,6-7,9H2,1H3
InChIKeyVPDCDYSDOVJIMR-UHFFFAOYSA-N
XLogP3.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62089196) is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is Cc1cccc(Cc2nc3c(s2)C(O)CCC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is VPDCDYSDOVJIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10-4-2-5-11(8-10)9-14-16-12-6-3-7-13(17)15(12)18-14/h2,4-5,8,13,17H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 259.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62089196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).