5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione

C27H24FN3O4S2 — CID 46924790

IUPAC—
SMILESCOc1cccc(C2CN(C)C3(C(=O)N(C)c4ccc(F)cc43)C23SC(=S)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C27H24FN3O4S2/c1-29-15-21(16-6-4-7-18(12-16)34-3)27(24(33)31(25(36)37-27)14-19-8-5-11-35-19)26(29)20-13-17(28)9-10-22(20)30(2)23(26)32/h4-13,21H,14-15H2,1-3H3
InChIKeyLJEIUUBZLKIRLN-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.13
Rot. Bonds4

About 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione

5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (PubChem CID 46924790) has the molecular formula C27H24FN3O4S2 and a molecular weight of 537.64 g/mol.

Molecular Properties

Compound Name5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
PubChem CID46924790
Molecular FormulaC27H24FN3O4S2
Molecular Weight537.64 g/mol
Exact Mass537.12
IUPAC Name—
SMILESCOc1cccc(C2CN(C)C3(C(=O)N(C)c4ccc(F)cc43)C23SC(=S)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C27H24FN3O4S2/c1-29-15-21(16-6-4-7-18(12-16)34-3)27(24(33)31(25(36)37-27)14-19-8-5-11-35-19)26(29)20-13-17(28)9-10-22(20)30(2)23(26)32/h4-13,21H,14-15H2,1-3H3
InChIKeyLJEIUUBZLKIRLN-UHFFFAOYSA-N
XLogP4.13
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
The IUPAC name of 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (CID 46924790) is not available.
What is the SMILES notation for 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
The canonical SMILES for 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is COc1cccc(C2CN(C)C3(C(=O)N(C)c4ccc(F)cc43)C23SC(=S)N(Cc2ccco2)C3=O)c1.
What is the InChIKey of 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
The InChIKey is LJEIUUBZLKIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S2/c1-29-15-21(16-6-4-7-18(12-16)34-3)27(24(33)31(25(36)37-27)14-19-8-5-11-35-19)26(29)20-13-17(28)9-10-22(20)30(2)23(26)32/h4-13,21H,14-15H2,1-3H3.
What are the key properties of 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione has a molecular weight of 537.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is sourced from PubChem (CID 46924790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).