5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one

C21H13NO5S — CID 155531009

IUPAC5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one
SMILESCc1c(Cc2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C21H13NO5S/c1-11-13-7-15-16(12-5-3-2-4-6-12)10-25-17(15)9-18(13)26-20(23)14(11)8-19-22-28-21(24)27-19/h2-7,9-10H,8H2,1H3
InChIKeyHCCIFUFGGXYTCH-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.52
Rot. Bonds3

About 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one

5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one (PubChem CID 155531009) has the molecular formula C21H13NO5S and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one.

Molecular Properties

Compound Name5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one
PubChem CID155531009
Molecular FormulaC21H13NO5S
Molecular Weight391.40 g/mol
Exact Mass391.05
IUPAC Name5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one
SMILESCc1c(Cc2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C21H13NO5S/c1-11-13-7-15-16(12-5-3-2-4-6-12)10-25-17(15)9-18(13)26-20(23)14(11)8-19-22-28-21(24)27-19/h2-7,9-10H,8H2,1H3
InChIKeyHCCIFUFGGXYTCH-UHFFFAOYSA-N
XLogP4.52
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one?
The IUPAC name of 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one (CID 155531009) is 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one.
What is the SMILES notation for 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one?
The canonical SMILES for 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one is Cc1c(Cc2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one?
The InChIKey is HCCIFUFGGXYTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5S/c1-11-13-7-15-16(12-5-3-2-4-6-12)10-25-17(15)9-18(13)26-20(23)14(11)8-19-22-28-21(24)27-19/h2-7,9-10H,8H2,1H3.
What are the key properties of 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one?
5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one has a molecular weight of 391.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)methyl]-1,3,4-oxathiazol-2-one is sourced from PubChem (CID 155531009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).