3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

C19H13ClFNOS — CID 2765931

IUPAC3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C19H13ClFNOS/c1-12-18(24-19(22-12)13-6-3-2-4-7-13)17(23)11-10-14-15(20)8-5-9-16(14)21/h2-11H,1H3
InChIKeyKQNXGKAYUHCRGG-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.81
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 2765931) has the molecular formula C19H13ClFNOS and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID2765931
Molecular FormulaC19H13ClFNOS
Molecular Weight357.84 g/mol
Exact Mass357.04
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C19H13ClFNOS/c1-12-18(24-19(22-12)13-6-3-2-4-7-13)17(23)11-10-14-15(20)8-5-9-16(14)21/h2-11H,1H3
InChIKeyKQNXGKAYUHCRGG-UHFFFAOYSA-N
XLogP5.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 2765931) is 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is KQNXGKAYUHCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNOS/c1-12-18(24-19(22-12)13-6-3-2-4-7-13)17(23)11-10-14-15(20)8-5-9-16(14)21/h2-11H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 357.84 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 2765931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).