4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one

C22H16ClN3O4S2 — CID 164620201

About 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one

4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one (PubChem CID 164620201) has the molecular formula C22H16ClN3O4S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one
• PubChem CID: 164620201
• Molecular Formula: C22H16ClN3O4S2
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.03
• IUPAC Name: 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one
• SMILES: Cc1cc(C)c2c(CSc3nnc(CSc4nc5cc(Cl)ccc5o4)o3)cc(=O)oc2c1
• InChI: InChI=1S/C22H16ClN3O4S2/c1-11-5-12(2)20-13(7-19(27)28-17(20)6-11)9-31-22-26-25-18(30-22)10-32-21-24-15-8-14(23)3-4-16(15)29-21/h3-8H,9-10H2,1-2H3
• InChIKey: YBFIGQDLCBUAFI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 95.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one?

The IUPAC name of 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one (CID 164620201) is 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one.

What is the SMILES notation for 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one?

The canonical SMILES for 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(CSc3nnc(CSc4nc5cc(Cl)ccc5o4)o3)cc(=O)oc2c1.

What is the InChIKey of 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one?

The InChIKey is YBFIGQDLCBUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S2/c1-11-5-12(2)20-13(7-19(27)28-17(20)6-11)9-31-22-26-25-18(30-22)10-32-21-24-15-8-14(23)3-4-16(15)29-21/h3-8H,9-10H2,1-2H3.

What are the key properties of 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one?

4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one has a molecular weight of 485.97 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 164620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).