(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C25H23NO5S — CID 26989319

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cs2)cc1
InChIInChI=1S/C25H23NO5S/c1-15-4-7-20(8-5-15)29-13-22-26-19(14-32-22)11-23(27)30-12-18-10-24(28)31-25-17(3)16(2)6-9-21(18)25/h4-10,14H,11-13H2,1-3H3
InChIKeyRNIUQFPOKHASDG-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.04
Rot. Bonds7

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 26989319) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID26989319
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cs2)cc1
InChIInChI=1S/C25H23NO5S/c1-15-4-7-20(8-5-15)29-13-22-26-19(14-32-22)11-23(27)30-12-18-10-24(28)31-25-17(3)16(2)6-9-21(18)25/h4-10,14H,11-13H2,1-3H3
InChIKeyRNIUQFPOKHASDG-UHFFFAOYSA-N
XLogP5.04
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(5-fluoro-2-methoxyphenyl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477220
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
N-[1-(5-methylfuran-2-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 51266458
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989096
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477152
(3-iodophenyl) 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 16572622
N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 110313956

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 26989319) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)cs2)cc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is RNIUQFPOKHASDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-15-4-7-20(8-5-15)29-13-22-26-19(14-32-22)11-23(27)30-12-18-10-24(28)31-25-17(3)16(2)6-9-21(18)25/h4-10,14H,11-13H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 449.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 26989319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).