(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

C17H8Cl2F3NOS — CID 71042650

IUPAC(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C17H8Cl2F3NOS/c18-10-5-9(6-11(19)7-10)12(17(20,21)22)8-14(24)16-23-13-3-1-2-4-15(13)25-16/h1-8H/b12-8-
InChIKeyJWKIWKPZQNUYKK-WQLSENKSSA-N
MW402.22 g/mol
LogP6.43
Rot. Bonds3

About (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (PubChem CID 71042650) has the molecular formula C17H8Cl2F3NOS and a molecular weight of 402.22 g/mol. Its IUPAC name is (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
PubChem CID71042650
Molecular FormulaC17H8Cl2F3NOS
Molecular Weight402.22 g/mol
Exact Mass400.97
IUPAC Name(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
SMILESO=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C17H8Cl2F3NOS/c18-10-5-9(6-11(19)7-10)12(17(20,21)22)8-14(24)16-23-13-3-1-2-4-15(13)25-16/h1-8H/b12-8-
InChIKeyJWKIWKPZQNUYKK-WQLSENKSSA-N
XLogP6.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
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2-[(Z)-2-chloro-1,2-difluoroethenyl]-1,3-benzothiazole
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4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
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(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one (CID 71042650) is (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is O=C(/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
The InChIKey is JWKIWKPZQNUYKK-WQLSENKSSA-N. The full InChI is InChI=1S/C17H8Cl2F3NOS/c18-10-5-9(6-11(19)7-10)12(17(20,21)22)8-14(24)16-23-13-3-1-2-4-15(13)25-16/h1-8H/b12-8-.
What are the key properties of (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one?
(Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 402.22 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzothiazol-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 71042650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).