2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C15H15Cl2NOS — CID 81492702

IUPAC2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(-c3ccc(Cl)c(Cl)c3)sc2C(O)C1
InChIInChI=1S/C15H15Cl2NOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-9(16)10(17)5-8/h3-5,12,19H,6-7H2,1-2H3
InChIKeyVGRRFZZNHUUCIH-UHFFFAOYSA-N
MW328.26 g/mol
LogP5.12
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 81492702) has the molecular formula C15H15Cl2NOS and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID81492702
Molecular FormulaC15H15Cl2NOS
Molecular Weight328.26 g/mol
Exact Mass327.03
IUPAC Name2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(-c3ccc(Cl)c(Cl)c3)sc2C(O)C1
InChIInChI=1S/C15H15Cl2NOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-9(16)10(17)5-8/h3-5,12,19H,6-7H2,1-2H3
InChIKeyVGRRFZZNHUUCIH-UHFFFAOYSA-N
XLogP5.12
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.26
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 81492702) is 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(-c3ccc(Cl)c(Cl)c3)sc2C(O)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is VGRRFZZNHUUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NOS/c1-15(2)6-11-13(12(19)7-15)20-14(18-11)8-3-4-9(16)10(17)5-8/h3-5,12,19H,6-7H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 328.26 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 81492702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).