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

C12H10Cl2N2OS — CID 79780582

IUPAC2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21
InChIInChI=1S/C12H10Cl2N2OS/c13-6-4-7(14)10(15-5-6)12-16-11-8(17)2-1-3-9(11)18-12/h4-5,8,17H,1-3H2
InChIKeyFRROCSGXNUDPLU-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.88
Rot. Bonds1

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

2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 79780582) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID79780582
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21
InChIInChI=1S/C12H10Cl2N2OS/c13-6-4-7(14)10(15-5-6)12-16-11-8(17)2-1-3-9(11)18-12/h4-5,8,17H,1-3H2
InChIKeyFRROCSGXNUDPLU-UHFFFAOYSA-N
XLogP3.88
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 79780582) is 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21.
What is the InChIKey of 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is FRROCSGXNUDPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c13-6-4-7(14)10(15-5-6)12-16-11-8(17)2-1-3-9(11)18-12/h4-5,8,17H,1-3H2.
What are the key properties of 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 301.20 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 79780582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).