1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one

C24H14ClN3O4S2 — CID 164614722

About 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 164614722) has the molecular formula C24H14ClN3O4S2 and a molecular weight of 507.98 g/mol. Its IUPAC name is 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 164614722
• Molecular Formula: C24H14ClN3O4S2
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.01
• IUPAC Name: 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: O=c1cc(CSc2nnc(CSc3nc4cc(Cl)ccc4o3)o2)c2c(ccc3ccccc32)o1
• InChI: InChI=1S/C24H14ClN3O4S2/c25-15-6-8-18-17(10-15)26-23(31-18)34-12-20-27-28-24(32-20)33-11-14-9-21(29)30-19-7-5-13-3-1-2-4-16(13)22(14)19/h1-10H,11-12H2
• InChIKey: LGDLYVZMFKFEDK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 95.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 164614722) is 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one.

What is the SMILES notation for 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The canonical SMILES for 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2nnc(CSc3nc4cc(Cl)ccc4o3)o2)c2c(ccc3ccccc32)o1.

What is the InChIKey of 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The InChIKey is LGDLYVZMFKFEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O4S2/c25-15-6-8-18-17(10-15)26-23(31-18)34-12-20-27-28-24(32-20)33-11-14-9-21(29)30-19-7-5-13-3-1-2-4-16(13)22(14)19/h1-10H,11-12H2.

What are the key properties of 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?

1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 507.98 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 164614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).