12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

C30H36N4O5S2 — CID 172673580

About 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (PubChem CID 172673580) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

Molecular Properties

• Compound Name: 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• PubChem CID: 172673580
• Molecular Formula: C30H36N4O5S2
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.21
• IUPAC Name: 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• SMILES: CCSc1nc(CC(=O)N2CCCNC(=O)c3cc(ccc3OC)-c3cc(ccc3O)CCNC(=O)CCC2)cs1
• InChI: InChI=1S/C30H36N4O5S2/c1-3-40-30-33-22(19-41-30)18-28(37)34-14-4-6-27(36)31-13-11-20-7-9-25(35)23(16-20)21-8-10-26(39-2)24(17-21)29(38)32-12-5-15-34/h7-10,16-17,19,35H,3-6,11-15,18H2,1-2H3,(H,31,36)(H,32,38)
• InChIKey: QXBFPJXCQLAIHV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The IUPAC name of 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (CID 172673580) is 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

What is the SMILES notation for 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The canonical SMILES for 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is CCSc1nc(CC(=O)N2CCCNC(=O)c3cc(ccc3OC)-c3cc(ccc3O)CCNC(=O)CCC2)cs1.

What is the InChIKey of 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The InChIKey is QXBFPJXCQLAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-3-40-30-33-22(19-41-30)18-28(37)34-14-4-6-27(36)31-13-11-20-7-9-25(35)23(16-20)21-8-10-26(39-2)24(17-21)29(38)32-12-5-15-34/h7-10,16-17,19,35H,3-6,11-15,18H2,1-2H3,(H,31,36)(H,32,38).

What are the key properties of 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione has a molecular weight of 596.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172673580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).