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

C23H19NO5S2 — CID 30293871

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(SCc4csc(C)n4)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H19NO5S2/c1-14-24-17(12-30-14)13-31-19-6-3-15(4-7-19)23(26)28-11-16-9-22(25)29-21-10-18(27-2)5-8-20(16)21/h3-10,12H,11,13H2,1-2H3
InChIKeyFNZGLHLZHZUBOX-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.22
Rot. Bonds7

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

(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 30293871) has the molecular formula C23H19NO5S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID30293871
Molecular FormulaC23H19NO5S2
Molecular Weight453.54 g/mol
Exact Mass453.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(SCc4csc(C)n4)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H19NO5S2/c1-14-24-17(12-30-14)13-31-19-6-3-15(4-7-19)23(26)28-11-16-9-22(25)29-21-10-18(27-2)5-8-20(16)21/h3-10,12H,11,13H2,1-2H3
InChIKeyFNZGLHLZHZUBOX-UHFFFAOYSA-N
XLogP5.22
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.22
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

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(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
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(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
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(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
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(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
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(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
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(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 30293871) is (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is COc1ccc2c(COC(=O)c3ccc(SCc4csc(C)n4)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is FNZGLHLZHZUBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S2/c1-14-24-17(12-30-14)13-31-19-6-3-15(4-7-19)23(26)28-11-16-9-22(25)29-21-10-18(27-2)5-8-20(16)21/h3-10,12H,11,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 453.54 g/mol, XLogP of 5.22, 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 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 30293871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).