7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene

C28H25ClN2OS2 — CID 123196135

About 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene

7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene (PubChem CID 123196135) has the molecular formula C28H25ClN2OS2 and a molecular weight of 505.11 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene
• PubChem CID: 123196135
• Molecular Formula: C28H25ClN2OS2
• Molecular Weight: 505.11 g/mol
• Exact Mass: 504.11
• IUPAC Name: 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene
• SMILES: CC1=CCC(C)OC2=C1c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2C#CCc1nccs1
• InChI: InChI=1S/C28H25ClN2OS2/c1-16-8-9-17(2)32-27-22(6-5-7-23-30-14-15-33-23)31-26(20-10-12-21(29)13-11-20)25-18(3)19(4)34-28(25)24(16)27/h8,10-15,17,22H,7,9H2,1-4H3
• InChIKey: YXKSTWHONCULIR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 34.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.11
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene?

The IUPAC name of 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene (CID 123196135) is 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene.

What is the SMILES notation for 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene?

The canonical SMILES for 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene is CC1=CCC(C)OC2=C1c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2C#CCc1nccs1.

What is the InChIKey of 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene?

The InChIKey is YXKSTWHONCULIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2OS2/c1-16-8-9-17(2)32-27-22(6-5-7-23-30-14-15-33-23)31-26(20-10-12-21(29)13-11-20)25-18(3)19(4)34-28(25)24(16)27/h8,10-15,17,22H,7,9H2,1-4H3.

What are the key properties of 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene?

7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene has a molecular weight of 505.11 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-4,5,12,15-tetramethyl-9-[3-(1,3-thiazol-2-yl)prop-1-ynyl]-11-oxa-3-thia-8-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,7,14-pentaene is sourced from PubChem (CID 123196135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).