[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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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).