[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate

C16H13NO4S — CID 912914

IUPAC[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIInChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
InChIKeyOQYYCNKLOBIHII-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.46
Rot. Bonds2

About [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate

[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate (PubChem CID 912914) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate
PubChem CID912914
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIInChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
InChIKeyOQYYCNKLOBIHII-UHFFFAOYSA-N
XLogP3.46
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate (CID 912914) is [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate is CC(=O)Oc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1.
What is the InChIKey of [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate?
The InChIKey is OQYYCNKLOBIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3.
What are the key properties of [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate?
[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate has a molecular weight of 315.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 912914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).