(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one

C16H9F2N3OS — CID 47056722

IUPAC(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ncccn2)n1)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2N3OS/c17-10-2-4-12(13(18)8-10)14(22)5-3-11-9-23-16(21-11)15-19-6-1-7-20-15/h1-9H/b5-3+
InChIKeyJCZHPMPNZPNBKP-HWKANZROSA-N
MW329.33 g/mol
LogP3.77
Rot. Bonds4

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

(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 47056722) has the molecular formula C16H9F2N3OS and a molecular weight of 329.33 g/mol. Its IUPAC name is (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID47056722
Molecular FormulaC16H9F2N3OS
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ncccn2)n1)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2N3OS/c17-10-2-4-12(13(18)8-10)14(22)5-3-11-9-23-16(21-11)15-19-6-1-7-20-15/h1-9H/b5-3+
InChIKeyJCZHPMPNZPNBKP-HWKANZROSA-N
XLogP3.77
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 47056722) is (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csc(-c2ncccn2)n1)c1ccc(F)cc1F.
What is the InChIKey of (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is JCZHPMPNZPNBKP-HWKANZROSA-N. The full InChI is InChI=1S/C16H9F2N3OS/c17-10-2-4-12(13(18)8-10)14(22)5-3-11-9-23-16(21-11)15-19-6-1-7-20-15/h1-9H/b5-3+.
What are the key properties of (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 329.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-difluorophenyl)-3-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47056722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).