(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

C18H17NO6S — CID 8813123

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCc1cc2c(COC(=O)Cn3c(C)csc3=O)cc(=O)oc2cc1O
InChIInChI=1S/C18H17NO6S/c1-3-11-4-13-12(5-16(21)25-15(13)6-14(11)20)8-24-17(22)7-19-10(2)9-26-18(19)23/h4-6,9,20H,3,7-8H2,1-2H3
InChIKeyDKEXYTHARZNDCY-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.34
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (PubChem CID 8813123) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
PubChem CID8813123
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
SMILESCCc1cc2c(COC(=O)Cn3c(C)csc3=O)cc(=O)oc2cc1O
InChIInChI=1S/C18H17NO6S/c1-3-11-4-13-12(5-16(21)25-15(13)6-14(11)20)8-24-17(22)7-19-10(2)9-26-18(19)23/h4-6,9,20H,3,7-8H2,1-2H3
InChIKeyDKEXYTHARZNDCY-UHFFFAOYSA-N
XLogP2.34
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9320557
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979388
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765481

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate (CID 8813123) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is CCc1cc2c(COC(=O)Cn3c(C)csc3=O)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
The InChIKey is DKEXYTHARZNDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S/c1-3-11-4-13-12(5-16(21)25-15(13)6-14(11)20)8-24-17(22)7-19-10(2)9-26-18(19)23/h4-6,9,20H,3,7-8H2,1-2H3.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate has a molecular weight of 375.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 8813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).