6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one

C23H20N2O5S — CID 2228227

IUPAC6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)c(C)oc2cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-4-16-9-18-20(30-14(3)21(22(18)26)23-24-13(2)12-31-23)10-19(16)29-11-15-5-7-17(8-6-15)25(27)28/h5-10,12H,4,11H2,1-3H3
InChIKeyWADXERXHZVRRMP-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.58
Rot. Bonds6

About 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one

6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one (PubChem CID 2228227) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one.

Molecular Properties

Compound Name6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
PubChem CID2228227
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)c(C)oc2cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5S/c1-4-16-9-18-20(30-14(3)21(22(18)26)23-24-13(2)12-31-23)10-19(16)29-11-15-5-7-17(8-6-15)25(27)28/h5-10,12H,4,11H2,1-3H3
InChIKeyWADXERXHZVRRMP-UHFFFAOYSA-N
XLogP5.58
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-3-(4-nitrophenyl)-7-phenylmethoxychromen-4-one
CID 3470318
2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate
CID 54706663
N-methyl-1-[6-methyl-3-[(4-nitrophenyl)methoxy]-2-pyridinyl]methanamine
CID 79157121
2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 1415788
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
CID 1322096
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-[(4-methylphenyl)methoxy]-5-(4-methyl-1,3-thiazol-2-yl)aniline
CID 94758930

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one?
The IUPAC name of 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one (CID 2228227) is 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one.
What is the SMILES notation for 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one?
The canonical SMILES for 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)c(C)oc2cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one?
The InChIKey is WADXERXHZVRRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-4-16-9-18-20(30-14(3)21(22(18)26)23-24-13(2)12-31-23)10-19(16)29-11-15-5-7-17(8-6-15)25(27)28/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one?
6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one has a molecular weight of 436.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one is sourced from PubChem (CID 2228227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).