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'}

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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).