[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate

C21H17NO4S — CID 4533347

IUPAC[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O
InChIInChI=1S/C21H17NO4S/c1-3-6-13-9-14-18(10-17(13)26-12(2)23)25-11-15(20(14)24)21-22-16-7-4-5-8-19(16)27-21/h4-5,7-11H,3,6H2,1-2H3
InChIKeyDORQQNFAGOWIAE-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.95
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate

[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate (PubChem CID 4533347) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
PubChem CID4533347
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O
InChIInChI=1S/C21H17NO4S/c1-3-6-13-9-14-18(10-17(13)26-12(2)23)25-11-15(20(14)24)21-22-16-7-4-5-8-19(16)27-21/h4-5,7-11H,3,6H2,1-2H3
InChIKeyDORQQNFAGOWIAE-UHFFFAOYSA-N
XLogP4.95
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.95
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

(6-ethyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 740771
[2-oxo-2-(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl)oxyethyl]azanium
CID 6954988
7-methoxy-6-propyl-3-pyridin-2-ylchromen-4-one
CID 740743
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
ethyl 2-[6-ethyl-4-oxo-3-(4-phenyl-1,3-thiazol-2-yl)chromen-7-yl]oxypropanoate
CID 4018235
[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 5111293
3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 45369661
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
methyl (2R)-2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 986568
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate (CID 4533347) is [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1OC(C)=O.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The InChIKey is DORQQNFAGOWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-3-6-13-9-14-18(10-17(13)26-12(2)23)25-11-15(20(14)24)21-22-16-7-4-5-8-19(16)27-21/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
[3-(1,3-benzothiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate has a molecular weight of 379.44 g/mol, XLogP of 4.95, 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)-4-oxo-6-propylchromen-7-yl] acetate is sourced from PubChem (CID 4533347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).