[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate

C20H15NO4S — CID 1402242

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H15NO4S/c1-2-5-18(22)24-13-9-8-12-10-14(20(23)25-16(12)11-13)19-21-15-6-3-4-7-17(15)26-19/h3-4,6-11H,2,5H2,1H3
InChIKeyXLUKQZLIVOKLJE-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.78
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate (PubChem CID 1402242) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
PubChem CID1402242
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
SMILESCCCC(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C20H15NO4S/c1-2-5-18(22)24-13-9-8-12-10-14(20(23)25-16(12)11-13)19-21-15-6-3-4-7-17(15)26-19/h3-4,6-11H,2,5H2,1H3
InChIKeyXLUKQZLIVOKLJE-UHFFFAOYSA-N
XLogP4.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfamic acid
CID 155086976
(2-oxochromen-7-yl) butanoate
CID 781717
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
CID 59685525
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
CID 95398905
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate (CID 1402242) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate is CCCC(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate?
The InChIKey is XLUKQZLIVOKLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-2-5-18(22)24-13-9-8-12-10-14(20(23)25-16(12)11-13)19-21-15-6-3-4-7-17(15)26-19/h3-4,6-11H,2,5H2,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate?
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate has a molecular weight of 365.41 g/mol, XLogP of 4.78, 4 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)-2-oxochromen-7-yl] butanoate is sourced from PubChem (CID 1402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).