2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C15H17NO3S — CID 103399648

IUPAC2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCOc1cc(OC)cc(-c2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C15H17NO3S/c1-18-10-6-9(7-11(8-10)19-2)15-16-12-4-3-5-13(17)14(12)20-15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyPVLHNWDOVNZPQB-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.20
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 103399648) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID103399648
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCOc1cc(OC)cc(-c2nc3c(s2)C(O)CCC3)c1
InChIInChI=1S/C15H17NO3S/c1-18-10-6-9(7-11(8-10)19-2)15-16-12-4-3-5-13(17)14(12)20-15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyPVLHNWDOVNZPQB-UHFFFAOYSA-N
XLogP3.20
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 103399648) is 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is COc1cc(OC)cc(-c2nc3c(s2)C(O)CCC3)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is PVLHNWDOVNZPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-18-10-6-9(7-11(8-10)19-2)15-16-12-4-3-5-13(17)14(12)20-15/h6-8,13,17H,3-5H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 291.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 103399648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).