7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one

C21H14N4O4S — CID 46395034

IUPAC7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc2cc(-c3csc(Cc4nc(-c5cccnc5)no4)n3)c(=O)oc2c1
InChIInChI=1S/C21H14N4O4S/c1-27-14-5-4-12-7-15(21(26)28-17(12)8-14)16-11-30-19(23-16)9-18-24-20(25-29-18)13-3-2-6-22-10-13/h2-8,10-11H,9H2,1H3
InChIKeyVMMSFVPBYKIXOR-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.96
Rot. Bonds5

About 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one

7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 46395034) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID46395034
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc2cc(-c3csc(Cc4nc(-c5cccnc5)no4)n3)c(=O)oc2c1
InChIInChI=1S/C21H14N4O4S/c1-27-14-5-4-12-7-15(21(26)28-17(12)8-14)16-11-30-19(23-16)9-18-24-20(25-29-18)13-3-2-6-22-10-13/h2-8,10-11H,9H2,1H3
InChIKeyVMMSFVPBYKIXOR-UHFFFAOYSA-N
XLogP3.96
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 46395034) is 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc2cc(-c3csc(Cc4nc(-c5cccnc5)no4)n3)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is VMMSFVPBYKIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c1-27-14-5-4-12-7-15(21(26)28-17(12)8-14)16-11-30-19(23-16)9-18-24-20(25-29-18)13-3-2-6-22-10-13/h2-8,10-11H,9H2,1H3.
What are the key properties of 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one?
7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 418.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 46395034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).