[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate

C21H17NO4S — CID 1328540

IUPAC[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C21H17NO4S/c1-11(2)21(24)26-16-9-8-13-18(23)14(10-25-19(13)12(16)3)20-22-15-6-4-5-7-17(15)27-20/h4-11H,1-3H3
InChIKeyITDXCTUFXRWGJP-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.94
Rot. Bonds3

About [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate

[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate (PubChem CID 1328540) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate
PubChem CID1328540
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)ccc2c(=O)c(-c3nc4ccccc4s3)coc12
InChIInChI=1S/C21H17NO4S/c1-11(2)21(24)26-16-9-8-13-18(23)14(10-25-19(13)12(16)3)20-22-15-6-4-5-7-17(15)27-20/h4-11H,1-3H3
InChIKeyITDXCTUFXRWGJP-UHFFFAOYSA-N
XLogP4.94
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.94
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 [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate (CID 1328540) is [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate is Cc1c(OC(=O)C(C)C)ccc2c(=O)c(-c3nc4ccccc4s3)coc12.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate?
The InChIKey is ITDXCTUFXRWGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-11(2)21(24)26-16-9-8-13-18(23)14(10-25-19(13)12(16)3)20-22-15-6-4-5-7-17(15)27-20/h4-11H,1-3H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate?
[3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate has a molecular weight of 379.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl] 2-methylpropanoate is sourced from PubChem (CID 1328540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).