[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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Related Compounds

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-((piperidin-1-yl)methyl)-4H-chromen-4-one
CID 1286902
3-(4-methylthiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate
CID 740769
(2-Methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
CID 2354514
NoName_1428
CID 135426721
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-4H-chromen-4-one
CID 5737438
2-amino-3-(benzo[d]thiazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-7-hydroxy-4H-chromen-4-one
CID 5912550
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 4136782
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
2-(1,3-Benzothiazol-2-yl)-1-(2,4-dihydroxyphenyl)ethanone
CID 727520
2-amino-8-(azepan-1-ylmethyl)-3-(benzo[d]thiazol-2-yl)-7-hydroxy-4H-chromen-4-one
CID 5925913
2-[[3-(Piperidin-1-ylmethyl)-1-benzofuran-6-yl]oxy]-1,3-benzothiazole
CID 49834447

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).