2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol

C16H10Cl3NOS — CID 173391309

IUPAC2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol
SMILESOC(=Cc1nc2ccccc2s1)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H10Cl3NOS/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-9,21H
InChIKeyHOILPOXNYHMLHR-UHFFFAOYSA-N
MW370.69 g/mol
LogP6.18
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol

2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol (PubChem CID 173391309) has the molecular formula C16H10Cl3NOS and a molecular weight of 370.69 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol
PubChem CID173391309
Molecular FormulaC16H10Cl3NOS
Molecular Weight370.69 g/mol
Exact Mass368.95
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol
SMILESOC(=Cc1nc2ccccc2s1)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H10Cl3NOS/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-9,21H
InChIKeyHOILPOXNYHMLHR-UHFFFAOYSA-N
XLogP6.18
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
3-[(Z)-2-hydroxy-2-phenylethenyl]-1,4-benzothiazin-2-one
CID 135512928
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
CID 154089216
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole
CID 154383232
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
2-[3-(2-hydroxy-2-phenylethenyl)quinoxalin-2-yl]-1-phenylethenol
CID 507219
1-(1,3-benzothiazol-2-yl)-N-tert-butylmethanimine
CID 102287449
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
CID 10881727

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol (CID 173391309) is 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol is OC(=Cc1nc2ccccc2s1)c1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol?
The InChIKey is HOILPOXNYHMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NOS/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-9,21H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol?
2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol has a molecular weight of 370.69 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol is sourced from PubChem (CID 173391309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).