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

C19H16N2O2S — CID 6290410

IUPAC(E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C19H16N2O2S/c1-13-18(24-19(21-13)15-7-5-11-20-12-15)16(22)10-9-14-6-3-4-8-17(14)23-2/h3-12H,1-2H3/b10-9+
InChIKeyAXCXJQBGGWRTMD-MDZDMXLPSA-N
MW336.42 g/mol
LogP4.42
Rot. Bonds5

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

(E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 6290410) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID6290410
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C19H16N2O2S/c1-13-18(24-19(21-13)15-7-5-11-20-12-15)16(22)10-9-14-6-3-4-8-17(14)23-2/h3-12H,1-2H3/b10-9+
InChIKeyAXCXJQBGGWRTMD-MDZDMXLPSA-N
XLogP4.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.42
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)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 6290410) is (E)-3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is AXCXJQBGGWRTMD-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-18(24-19(21-13)15-7-5-11-20-12-15)16(22)10-9-14-6-3-4-8-17(14)23-2/h3-12H,1-2H3/b10-9+.
What are the key properties of (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 336.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 6290410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).