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

C23H19ClN2O5S2 — CID 71455907

IUPAC(6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1OC
InChIInChI=1S/C23H19ClN2O5S2/c1-30-15-8-3-12(9-16(15)31-2)18-19-20(25-22(29)33-19)32-11-23(18)10-17(27)26(21(23)28)14-6-4-13(24)5-7-14/h3-9,18H,10-11H2,1-2H3,(H,25,29)/t18-,23+/m0/s1
InChIKeyNDPHCPZCXAWENX-FDDCHVKYSA-N
MW503.00 g/mol
LogP4.29
Rot. Bonds4

About (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione (PubChem CID 71455907) has the molecular formula C23H19ClN2O5S2 and a molecular weight of 503.00 g/mol. Its IUPAC name is (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
PubChem CID71455907
Molecular FormulaC23H19ClN2O5S2
Molecular Weight503.00 g/mol
Exact Mass502.04
IUPAC Name(6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1OC
InChIInChI=1S/C23H19ClN2O5S2/c1-30-15-8-3-12(9-16(15)31-2)18-19-20(25-22(29)33-19)32-11-23(18)10-17(27)26(21(23)28)14-6-4-13(24)5-7-14/h3-9,18H,10-11H2,1-2H3,(H,25,29)/t18-,23+/m0/s1
InChIKeyNDPHCPZCXAWENX-FDDCHVKYSA-N
XLogP4.29
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione (CID 71455907) is (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione is COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1OC.
What is the InChIKey of (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione?
The InChIKey is NDPHCPZCXAWENX-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S2/c1-30-15-8-3-12(9-16(15)31-2)18-19-20(25-22(29)33-19)32-11-23(18)10-17(27)26(21(23)28)14-6-4-13(24)5-7-14/h3-9,18H,10-11H2,1-2H3,(H,25,29)/t18-,23+/m0/s1.
What are the key properties of (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione has a molecular weight of 503.00 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-1'-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-pyrrolidine]-2,2',5'-trione is sourced from PubChem (CID 71455907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).