ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate

C21H23NO5S — CID 7344780

IUPACethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
SMILESCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)OCC
InChIInChI=1S/C21H23NO5S/c1-5-7-14-8-15-18(9-17(14)27-13(4)21(24)25-6-2)26-10-16(19(15)23)20-22-12(3)11-28-20/h8-11,13H,5-7H2,1-4H3/t13-/m0/s1
InChIKeyHIPJZLHWUYCMCA-ZDUSSCGKSA-N
MW401.48 g/mol
LogP4.51
Rot. Bonds7

About ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate

ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate (PubChem CID 7344780) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
PubChem CID7344780
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate
SMILESCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)OCC
InChIInChI=1S/C21H23NO5S/c1-5-7-14-8-15-18(9-17(14)27-13(4)21(24)25-6-2)26-10-16(19(15)23)20-22-12(3)11-28-20/h8-11,13H,5-7H2,1-4H3/t13-/m0/s1
InChIKeyHIPJZLHWUYCMCA-ZDUSSCGKSA-N
XLogP4.51
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate (CID 7344780) is ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate is CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate?
The InChIKey is HIPJZLHWUYCMCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-5-7-14-8-15-18(9-17(14)27-13(4)21(24)25-6-2)26-10-16(19(15)23)20-22-12(3)11-28-20/h8-11,13H,5-7H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate?
ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate has a molecular weight of 401.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl]oxypropanoate is sourced from PubChem (CID 7344780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).