(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione

C25H24ClN3O3S2 — CID 71454171

IUPAC(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
SMILESCCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C25H24ClN3O3S2/c1-3-28(4-2)17-9-5-15(6-10-17)20-21-22(27-24(32)34-21)33-14-25(20)13-19(30)29(23(25)31)18-11-7-16(26)8-12-18/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyKLBUWSHMKUIXGM-NBGIEHNGSA-N
MW514.07 g/mol
LogP5.12
Rot. Bonds5

About (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione

(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione (PubChem CID 71454171) has the molecular formula C25H24ClN3O3S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione.

Molecular Properties

Compound Name(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
PubChem CID71454171
Molecular FormulaC25H24ClN3O3S2
Molecular Weight514.07 g/mol
Exact Mass513.09
IUPAC Name(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
SMILESCCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C25H24ClN3O3S2/c1-3-28(4-2)17-9-5-15(6-10-17)20-21-22(27-24(32)34-21)33-14-25(20)13-19(30)29(23(25)31)18-11-7-16(26)8-12-18/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)/t20-,25+/m0/s1
InChIKeyKLBUWSHMKUIXGM-NBGIEHNGSA-N
XLogP5.12
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione?
The IUPAC name of (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione (CID 71454171) is (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione.
What is the SMILES notation for (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione?
The canonical SMILES for (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione is CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione?
The InChIKey is KLBUWSHMKUIXGM-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H24ClN3O3S2/c1-3-28(4-2)17-9-5-15(6-10-17)20-21-22(27-24(32)34-21)33-14-25(20)13-19(30)29(23(25)31)18-11-7-16(26)8-12-18/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)/t20-,25+/m0/s1.
What are the key properties of (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione?
(6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione has a molecular weight of 514.07 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-1'-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione is sourced from PubChem (CID 71454171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).