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

C18H14N2OS — CID 71654365

IUPAC(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H14N2OS/c1-13-17(16(21)10-9-14-6-3-2-4-7-14)22-18(20-13)15-8-5-11-19-12-15/h2-12H,1H3/b10-9+
InChIKeyPIYAEPXKBYRWOR-MDZDMXLPSA-N
MW306.39 g/mol
LogP4.41
Rot. Bonds4

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

(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one (PubChem CID 71654365) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
PubChem CID71654365
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
SMILESCc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H14N2OS/c1-13-17(16(21)10-9-14-6-3-2-4-7-14)22-18(20-13)15-8-5-11-19-12-15/h2-12H,1H3/b10-9+
InChIKeyPIYAEPXKBYRWOR-MDZDMXLPSA-N
XLogP4.41
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.41
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)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one (CID 71654365) is (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one is Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one?
The InChIKey is PIYAEPXKBYRWOR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-13-17(16(21)10-9-14-6-3-2-4-7-14)22-18(20-13)15-8-5-11-19-12-15/h2-12H,1H3/b10-9+.
What are the key properties of (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one?
(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one has a molecular weight of 306.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71654365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).