[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate

C21H15NO4S — CID 15710674

IUPAC[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate
SMILESCC(=O)Oc1c(-c2csc(-c3cccc(C)c3)n2)oc2ccccc2c1=O
InChIInChI=1S/C21H15NO4S/c1-12-6-5-7-14(10-12)21-22-16(11-27-21)19-20(25-13(2)23)18(24)15-8-3-4-9-17(15)26-19/h3-11H,1-2H3
InChIKeySJVWPHQUSGWPBD-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.82
Rot. Bonds3

About [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate

[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate (PubChem CID 15710674) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate
PubChem CID15710674
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate
SMILESCC(=O)Oc1c(-c2csc(-c3cccc(C)c3)n2)oc2ccccc2c1=O
InChIInChI=1S/C21H15NO4S/c1-12-6-5-7-14(10-12)21-22-16(11-27-21)19-20(25-13(2)23)18(24)15-8-3-4-9-17(15)26-19/h3-11H,1-2H3
InChIKeySJVWPHQUSGWPBD-UHFFFAOYSA-N
XLogP4.82
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate?
The IUPAC name of [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate (CID 15710674) is [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate.
What is the SMILES notation for [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate?
The canonical SMILES for [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate is CC(=O)Oc1c(-c2csc(-c3cccc(C)c3)n2)oc2ccccc2c1=O.
What is the InChIKey of [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate?
The InChIKey is SJVWPHQUSGWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c1-12-6-5-7-14(10-12)21-22-16(11-27-21)19-20(25-13(2)23)18(24)15-8-3-4-9-17(15)26-19/h3-11H,1-2H3.
What are the key properties of [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate?
[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate has a molecular weight of 377.42 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate is sourced from PubChem (CID 15710674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).