(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

C23H19NO6S — CID 55444341

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccccc3SCc3cc(C)no3)cc(=O)oc2c1
InChIInChI=1S/C23H19NO6S/c1-14-9-17(30-24-14)13-31-21-6-4-3-5-19(21)23(26)28-12-15-10-22(25)29-20-11-16(27-2)7-8-18(15)20/h3-11H,12-13H2,1-2H3
InChIKeyMANCEOPMBJNCDX-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.75
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (PubChem CID 55444341) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
PubChem CID55444341
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccccc3SCc3cc(C)no3)cc(=O)oc2c1
InChIInChI=1S/C23H19NO6S/c1-14-9-17(30-24-14)13-31-21-6-4-3-5-19(21)23(26)28-12-15-10-22(25)29-20-11-16(27-2)7-8-18(15)20/h3-11H,12-13H2,1-2H3
InChIKeyMANCEOPMBJNCDX-UHFFFAOYSA-N
XLogP4.75
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
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-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(3,3-dimethyl-2-oxobutyl) 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 17488259
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate (CID 55444341) is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is COc1ccc2c(COC(=O)c3ccccc3SCc3cc(C)no3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is MANCEOPMBJNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-14-9-17(30-24-14)13-31-21-6-4-3-5-19(21)23(26)28-12-15-10-22(25)29-20-11-16(27-2)7-8-18(15)20/h3-11H,12-13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 437.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55444341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).