1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

C60H41ClF3N7O9S6 — CID 162599661

About 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (PubChem CID 162599661) has the molecular formula C60H41ClF3N7O9S6 and a molecular weight of 1288.88 g/mol. Its IUPAC name is 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

Molecular Properties

• Compound Name: 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• PubChem CID: 162599661
• Molecular Formula: C60H41ClF3N7O9S6
• Molecular Weight: 1288.88 g/mol
• Exact Mass: 1287.09
• IUPAC Name: 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• SMILES: CC(C)c1ncc(CN2C(=S)C3(COc4c3cc3c(c4-c4cc(Cl)sc4CN4C(=S)C5(COc6c5cc5c(c6-c6cc(C(F)(F)F)sc6CN6C(=S)C7(COc8cc9c(cc87)OCO9)c7cccn76)OCO5)c5cccn54)OCO3)c3cccn32)s1
• InChI: InChI=1S/C60H41ClF3N7O9S6/c1-28(2)53-65-18-29(84-53)19-69-55(82)58(43-7-4-9-66(43)69)23-74-50-34(58)16-39-52(80-27-78-39)48(50)31-13-46(61)86-41(31)21-71-56(83)59(44-8-5-11-68(44)71)24-73-49-33(59)15-38-51(79-26-77-38)47(49)30-12-45(60(62,63)64)85-40(30)20-70-54(81)57(42-6-3-10-67(42)70)22-72-35-17-37-36(14-32(35)57)75-25-76-37/h3-18,28H,19-27H2,1-2H3
• InChIKey: SUJUGBKYVMURLF-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 120.47 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.88
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The IUPAC name of 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (CID 162599661) is 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

What is the SMILES notation for 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The canonical SMILES for 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is CC(C)c1ncc(CN2C(=S)C3(COc4c3cc3c(c4-c4cc(Cl)sc4CN4C(=S)C5(COc6c5cc5c(c6-c6cc(C(F)(F)F)sc6CN6C(=S)C7(COc8cc9c(cc87)OCO9)c7cccn76)OCO5)c5cccn54)OCO3)c3cccn32)s1.

What is the InChIKey of 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The InChIKey is SUJUGBKYVMURLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41ClF3N7O9S6/c1-28(2)53-65-18-29(84-53)19-69-55(82)58(43-7-4-9-66(43)69)23-74-50-34(58)16-39-52(80-27-78-39)48(50)31-13-46(61)86-41(31)21-71-56(83)59(44-8-5-11-68(44)71)24-73-49-33(59)15-38-51(79-26-77-38)47(49)30-12-45(60(62,63)64)85-40(30)20-70-54(81)57(42-6-3-10-67(42)70)22-72-35-17-37-36(14-32(35)57)75-25-76-37/h3-18,28H,19-27H2,1-2H3.

What are the key properties of 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione has a molecular weight of 1288.88 g/mol, XLogP of 12.46, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-3-[1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2'-sulfanylidenespiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-4-yl]thiophen-2-yl]methyl]-4-[2-[(2'-sulfanylidenespiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-1'-yl)methyl]-5-(trifluoromethyl)thiophen-3-yl]spiro[6H-furo[3,2-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is sourced from PubChem (CID 162599661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).