10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H19ClN4O2S2 — CID 41135312

About 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 41135312) has the molecular formula C22H19ClN4O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

• Compound Name: 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• PubChem CID: 41135312
• Molecular Formula: C22H19ClN4O2S2
• Molecular Weight: 471.01 g/mol
• Exact Mass: 470.06
• IUPAC Name: 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• SMILES: C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C22H19ClN4O2S2/c1-3-10-27-21(28)17-15-8-5-9-16(15)31-20(17)24-22(27)30-12(2)18-25-26-19(29-18)13-6-4-7-14(23)11-13/h3-4,6-7,11-12H,1,5,8-10H2,2H3/t12-/m0/s1
• InChIKey: CWKOFBLBNNCZNJ-LBPRGKRZSA-N
• XLogP: 5.69
• TPSA: 73.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The IUPAC name of 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 41135312) is 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

What is the SMILES notation for 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The canonical SMILES for 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The InChIKey is CWKOFBLBNNCZNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClN4O2S2/c1-3-10-27-21(28)17-15-8-5-9-16(15)31-20(17)24-22(27)30-12(2)18-25-26-19(29-18)13-6-4-7-14(23)11-13/h3-4,6-7,11-12H,1,5,8-10H2,2H3/t12-/m0/s1.

What are the key properties of 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 471.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 41135312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).