ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate

C24H29NO5S — CID 3637326

IUPACethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate
SMILESCCCCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(C)C(=O)OCC
InChIInChI=1S/C24H29NO5S/c1-5-7-8-9-10-17-11-18-22(12-21(17)30-15(3)24(27)28-6-2)29-13-19(23(18)26)20-14-31-16(4)25-20/h11-15H,5-10H2,1-4H3
InChIKeyWDTQUEVGFRWBMY-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.68
Rot. Bonds10

About ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate

ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 3637326) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate
PubChem CID3637326
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Nameethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate
SMILESCCCCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(C)C(=O)OCC
InChIInChI=1S/C24H29NO5S/c1-5-7-8-9-10-17-11-18-22(12-21(17)30-15(3)24(27)28-6-2)29-13-19(23(18)26)20-14-31-16(4)25-20/h11-15H,5-10H2,1-4H3
InChIKeyWDTQUEVGFRWBMY-UHFFFAOYSA-N
XLogP5.68
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate (CID 3637326) is ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate is CCCCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is WDTQUEVGFRWBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-5-7-8-9-10-17-11-18-22(12-21(17)30-15(3)24(27)28-6-2)29-13-19(23(18)26)20-14-31-16(4)25-20/h11-15H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate?
ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 443.57 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 3637326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).