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

C25H21FN4O3S2 — CID 46924753

IUPAC—
SMILESCN1C(=O)C2(c3cc(F)ccc31)N(C)CC(c1cccnc1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H21FN4O3S2/c1-28-14-19(15-5-3-9-27-12-15)25(22(32)30(23(34)35-25)13-17-6-4-10-33-17)24(28)18-11-16(26)7-8-20(18)29(2)21(24)31/h3-12,19H,13-14H2,1-2H3
InChIKeyQPDKHCINUNUSBH-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.51
Rot. Bonds3

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

5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (PubChem CID 46924753) has the molecular formula C25H21FN4O3S2 and a molecular weight of 508.60 g/mol.

Molecular Properties

Compound Name5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
PubChem CID46924753
Molecular FormulaC25H21FN4O3S2
Molecular Weight508.60 g/mol
Exact Mass508.10
IUPAC Name—
SMILESCN1C(=O)C2(c3cc(F)ccc31)N(C)CC(c1cccnc1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H21FN4O3S2/c1-28-14-19(15-5-3-9-27-12-15)25(22(32)30(23(34)35-25)13-17-6-4-10-33-17)24(28)18-11-16(26)7-8-20(18)29(2)21(24)31/h3-12,19H,13-14H2,1-2H3
InChIKeyQPDKHCINUNUSBH-UHFFFAOYSA-N
XLogP3.51
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.51
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)-1,1'-dimethyl-4'-(pyridin-3-yl)-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)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione (CID 46924753) is not available.
What is the SMILES notation for 5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-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)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is CN1C(=O)C2(c3cc(F)ccc31)N(C)CC(c1cccnc1)C21SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of 5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
The InChIKey is QPDKHCINUNUSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S2/c1-28-14-19(15-5-3-9-27-12-15)25(22(32)30(23(34)35-25)13-17-6-4-10-33-17)24(28)18-11-16(26)7-8-20(18)29(2)21(24)31/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione?
5-fluoro-3''-(furan-2-ylmethyl)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione has a molecular weight of 508.60 g/mol, XLogP of 3.51, 3 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)-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione is sourced from PubChem (CID 46924753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).