(1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C21H18ClNO2S2 — CID 124776199

About (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 124776199) has the molecular formula C21H18ClNO2S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 124776199
• Molecular Formula: C21H18ClNO2S2
• Molecular Weight: 415.97 g/mol
• Exact Mass: 415.05
• IUPAC Name: (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=c1[nH]c2c(s1)[C@H](c1ccc(-c3ccc(Cl)cc3)o1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2
• InChI: InChI=1S/C21H18ClNO2S2/c22-13-5-3-10(4-6-13)14-7-8-15(25-14)17-16-11-1-2-12(9-11)18(16)26-20-19(17)27-21(24)23-20/h3-8,11-12,16-18H,1-2,9H2,(H,23,24)/t11-,12-,16-,17+,18-/m0/s1
• InChIKey: IFZZJXXZCTYFEB-HMQUYODESA-N
• XLogP: 6.00
• TPSA: 46.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.97
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 124776199) is (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1[nH]c2c(s1)[C@H](c1ccc(-c3ccc(Cl)cc3)o1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2.

What is the InChIKey of (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is IFZZJXXZCTYFEB-HMQUYODESA-N. The full InChI is InChI=1S/C21H18ClNO2S2/c22-13-5-3-10(4-6-13)14-7-8-15(25-14)17-16-11-1-2-12(9-11)18(16)26-20-19(17)27-21(24)23-20/h3-8,11-12,16-18H,1-2,9H2,(H,23,24)/t11-,12-,16-,17+,18-/m0/s1.

What are the key properties of (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 415.97 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 124776199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).