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

C22H21NO4S — CID 162669057

IUPAC(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc(OC)c1OC
InChIInChI=1S/C22H21NO4S/c1-14-21(28-22(23-14)16-8-6-5-7-9-16)17(24)11-10-15-12-18(25-2)20(27-4)19(13-15)26-3/h5-13H,1-4H3/b11-10+
InChIKeyLBYQXORIPKEJMJ-ZHACJKMWSA-N
MW395.48 g/mol
LogP5.04
Rot. Bonds7

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

(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 162669057) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID162669057
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc(OC)c1OC
InChIInChI=1S/C22H21NO4S/c1-14-21(28-22(23-14)16-8-6-5-7-9-16)17(24)11-10-15-12-18(25-2)20(27-4)19(13-15)26-3/h5-13H,1-4H3/b11-10+
InChIKeyLBYQXORIPKEJMJ-ZHACJKMWSA-N
XLogP5.04
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 162669057) is (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LBYQXORIPKEJMJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-14-21(28-22(23-14)16-8-6-5-7-9-16)17(24)11-10-15-12-18(25-2)20(27-4)19(13-15)26-3/h5-13H,1-4H3/b11-10+.
What are the key properties of (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 395.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).