6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one

C23H13ClF3NO2S — CID 175086016

IUPAC6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
SMILESO=C(C=Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1)n1c(=O)sc2cc(Cl)ccc21
InChIInChI=1S/C23H13ClF3NO2S/c24-18-9-10-19-20(13-18)31-22(30)28(19)21(29)11-4-14-2-1-3-16(12-14)15-5-7-17(8-6-15)23(25,26)27/h1-13H
InChIKeyKLWBYRNABOLSKY-UHFFFAOYSA-N
MW459.88 g/mol
LogP6.76
Rot. Bonds3

About 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one

6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one (PubChem CID 175086016) has the molecular formula C23H13ClF3NO2S and a molecular weight of 459.88 g/mol. Its IUPAC name is 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
PubChem CID175086016
Molecular FormulaC23H13ClF3NO2S
Molecular Weight459.88 g/mol
Exact Mass459.03
IUPAC Name6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
SMILESO=C(C=Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1)n1c(=O)sc2cc(Cl)ccc21
InChIInChI=1S/C23H13ClF3NO2S/c24-18-9-10-19-20(13-18)31-22(30)28(19)21(29)11-4-14-2-1-3-16(12-14)15-5-7-17(8-6-15)23(25,26)27/h1-13H
InChIKeyKLWBYRNABOLSKY-UHFFFAOYSA-N
XLogP6.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
CID 148622569
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 102332499
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The IUPAC name of 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one (CID 175086016) is 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one is O=C(C=Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1)n1c(=O)sc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The InChIKey is KLWBYRNABOLSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3NO2S/c24-18-9-10-19-20(13-18)31-22(30)28(19)21(29)11-4-14-2-1-3-16(12-14)15-5-7-17(8-6-15)23(25,26)27/h1-13H.
What are the key properties of 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one has a molecular weight of 459.88 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[3-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 175086016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).