6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid

C22H17NO5S — CID 68616372

IUPAC6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid
SMILESCCc1c(O)cc2oc(C(=O)O)c(-c3nc(C)cs3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H17NO5S/c1-3-13-14(24)9-15-17(16(13)12-7-5-4-6-8-12)19(25)18(20(28-15)22(26)27)21-23-11(2)10-29-21/h4-10,24H,3H2,1-2H3,(H,26,27)
InChIKeyMRVYIHOUXNXUEK-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.86
Rot. Bonds4

About 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid (PubChem CID 68616372) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid
PubChem CID68616372
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid
SMILESCCc1c(O)cc2oc(C(=O)O)c(-c3nc(C)cs3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H17NO5S/c1-3-13-14(24)9-15-17(16(13)12-7-5-4-6-8-12)19(25)18(20(28-15)22(26)27)21-23-11(2)10-29-21/h4-10,24H,3H2,1-2H3,(H,26,27)
InChIKeyMRVYIHOUXNXUEK-UHFFFAOYSA-N
XLogP4.86
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid?
The IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid (CID 68616372) is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid.
What is the SMILES notation for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid?
The canonical SMILES for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid is CCc1c(O)cc2oc(C(=O)O)c(-c3nc(C)cs3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid?
The InChIKey is MRVYIHOUXNXUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-3-13-14(24)9-15-17(16(13)12-7-5-4-6-8-12)19(25)18(20(28-15)22(26)27)21-23-11(2)10-29-21/h4-10,24H,3H2,1-2H3,(H,26,27).
What are the key properties of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid?
6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-5-phenylchromene-2-carboxylic acid is sourced from PubChem (CID 68616372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).