2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one

C24H21NO5S — CID 5024825

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one
SMILESCCOc1ccc2c(=O)c(-c3cscn3)c(C=Cc3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C24H21NO5S/c1-4-29-16-7-8-17-21(12-16)30-20(23(24(17)26)18-13-31-14-25-18)10-6-15-5-9-19(27-2)22(11-15)28-3/h5-14H,4H2,1-3H3
InChIKeyJHROOSKDVJBEBM-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.50
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one

2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one (PubChem CID 5024825) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one
PubChem CID5024825
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one
SMILESCCOc1ccc2c(=O)c(-c3cscn3)c(C=Cc3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C24H21NO5S/c1-4-29-16-7-8-17-21(12-16)30-20(23(24(17)26)18-13-31-14-25-18)10-6-15-5-9-19(27-2)22(11-15)28-3/h5-14H,4H2,1-3H3
InChIKeyJHROOSKDVJBEBM-UHFFFAOYSA-N
XLogP5.50
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethoxy-2-[(E)-2-(6-methoxyquinolin-2-yl)ethenyl]-3-pyridin-2-ylchromen-4-one
CID 25329957
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
7-hydroxy-2-methyl-3-(1,3-thiazol-4-yl)chromen-4-one
CID 5420834
3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 889835
[4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl] formate
CID 945075
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
7-ethoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 23854701
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124899845
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one (CID 5024825) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one is CCOc1ccc2c(=O)c(-c3cscn3)c(C=Cc3ccc(OC)c(OC)c3)oc2c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one?
The InChIKey is JHROOSKDVJBEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-4-29-16-7-8-17-21(12-16)30-20(23(24(17)26)18-13-31-14-25-18)10-6-15-5-9-19(27-2)22(11-15)28-3/h5-14H,4H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one has a molecular weight of 435.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-7-ethoxy-3-(1,3-thiazol-4-yl)chromen-4-one is sourced from PubChem (CID 5024825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).