(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol

C10H8F3NOS — CID 162597223

IUPAC(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
SMILESO/C(=C\c1nc2c(s1)CCC=C2)C(F)(F)F
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1,3,5,15H,2,4H2/b8-5-
InChIKeyXAQPTYJKEHMMNY-YVMONPNESA-N
MW247.24 g/mol
LogP3.56
Rot. Bonds1

About (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol

(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 162597223) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
PubChem CID162597223
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
SMILESO/C(=C\c1nc2c(s1)CCC=C2)C(F)(F)F
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1,3,5,15H,2,4H2/b8-5-
InChIKeyXAQPTYJKEHMMNY-YVMONPNESA-N
XLogP3.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol (CID 162597223) is (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol is O/C(=C\c1nc2c(s1)CCC=C2)C(F)(F)F.
What is the InChIKey of (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is XAQPTYJKEHMMNY-YVMONPNESA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1,3,5,15H,2,4H2/b8-5-.
What are the key properties of (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol?
(Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 247.24 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6,7-dihydro-1,3-benzothiazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 162597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).