(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H15F4NO2S — CID 155813109

IUPAC(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(-c2nc3ccc(/C=C/C(=O)c4ccc(C(F)(F)F)cc4)cc3s2)ccc1F
InChIInChI=1S/C24H15F4NO2S/c1-31-21-13-16(6-9-18(21)25)23-29-19-10-2-14(12-22(19)32-23)3-11-20(30)15-4-7-17(8-5-15)24(26,27)28/h2-13H,1H3/b11-3+
InChIKeyJNXOVSVWKZHHLQ-QDEBKDIKSA-N
MW457.45 g/mol
LogP7.03
Rot. Bonds5

About (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155813109) has the molecular formula C24H15F4NO2S and a molecular weight of 457.45 g/mol. Its IUPAC name is (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID155813109
Molecular FormulaC24H15F4NO2S
Molecular Weight457.45 g/mol
Exact Mass457.08
IUPAC Name(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(-c2nc3ccc(/C=C/C(=O)c4ccc(C(F)(F)F)cc4)cc3s2)ccc1F
InChIInChI=1S/C24H15F4NO2S/c1-31-21-13-16(6-9-18(21)25)23-29-19-10-2-14(12-22(19)32-23)3-11-20(30)15-4-7-17(8-5-15)24(26,27)28/h2-13H,1H3/b11-3+
InChIKeyJNXOVSVWKZHHLQ-QDEBKDIKSA-N
XLogP7.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 57.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155813109) is (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(-c2nc3ccc(/C=C/C(=O)c4ccc(C(F)(F)F)cc4)cc3s2)ccc1F.
What is the InChIKey of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JNXOVSVWKZHHLQ-QDEBKDIKSA-N. The full InChI is InChI=1S/C24H15F4NO2S/c1-31-21-13-16(6-9-18(21)25)23-29-19-10-2-14(12-22(19)32-23)3-11-20(30)15-4-7-17(8-5-15)24(26,27)28/h2-13H,1H3/b11-3+.
What are the key properties of (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 457.45 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155813109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).