ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate

C22H19NO5S — CID 14981781

IUPACethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(=O)OCC)oc2cc1O
InChIInChI=1S/C22H19NO5S/c1-3-7-12-10-13-16(11-15(12)24)28-20(22(26)27-4-2)18(19(13)25)21-23-14-8-5-6-9-17(14)29-21/h5-6,8-11,24H,3-4,7H2,1-2H3
InChIKeyJUIAPAYAUWZGOZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.90
Rot. Bonds5

About ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate (PubChem CID 14981781) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate
PubChem CID14981781
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(=O)OCC)oc2cc1O
InChIInChI=1S/C22H19NO5S/c1-3-7-12-10-13-16(11-15(12)24)28-20(22(26)27-4-2)18(19(13)25)21-23-14-8-5-6-9-17(14)29-21/h5-6,8-11,24H,3-4,7H2,1-2H3
InChIKeyJUIAPAYAUWZGOZ-UHFFFAOYSA-N
XLogP4.90
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
[3-(1,3-Benzothiazol-2-yl)-4-oxochromen-7-yl] acetate
CID 679717
2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429
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
1-[[6-(1,3-Benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
CID 59577546
Benzo[d]thiazol-2-yl(2,3,4-trihydroxy-5-(4-phenoxybenzoyl)phenyl)methanone
CID 135741996
3-(1,3-benzothiazol-2-yl)-8-((bis(2-hydroxyethyl)amino)methyl)-7-hydroxy-2H-chromen-2-one
CID 135416505
1-(2,4-Dihydroxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2443353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate (CID 14981781) is ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(=O)OCC)oc2cc1O.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate?
The InChIKey is JUIAPAYAUWZGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-3-7-12-10-13-16(11-15(12)24)28-20(22(26)27-4-2)18(19(13)25)21-23-14-8-5-6-9-17(14)29-21/h5-6,8-11,24H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromene-2-carboxylate is sourced from PubChem (CID 14981781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).