(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

C18H12F2N2OS — CID 71654368

IUPAC(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2OS/c1-11-17(24-18(22-11)13-3-2-8-21-10-13)16(23)7-5-12-4-6-14(19)9-15(12)20/h2-10H,1H3/b7-5+
InChIKeyPWRHSYILMHCYBR-FNORWQNLSA-N
MW342.37 g/mol
LogP4.69
Rot. Bonds4

About (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 71654368) has the molecular formula C18H12F2N2OS and a molecular weight of 342.37 g/mol. Its IUPAC name is (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID71654368
Molecular FormulaC18H12F2N2OS
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(F)cc1F
InChIInChI=1S/C18H12F2N2OS/c1-11-17(24-18(22-11)13-3-2-8-21-10-13)16(23)7-5-12-4-6-14(19)9-15(12)20/h2-10H,1H3/b7-5+
InChIKeyPWRHSYILMHCYBR-FNORWQNLSA-N
XLogP4.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.69
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-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 71654368) is (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is PWRHSYILMHCYBR-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12F2N2OS/c1-11-17(24-18(22-11)13-3-2-8-21-10-13)16(23)7-5-12-4-6-14(19)9-15(12)20/h2-10H,1H3/b7-5+.
What are the key properties of (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 342.37 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 71654368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).