(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C25H19ClFN3O2S — CID 29021249

IUPAC(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1cccnc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19ClFN3O2S/c26-16-5-3-14(4-6-16)21-20-12-33-13-30(20)25(22(21)23(31)15-2-1-9-28-11-15)18-10-17(27)7-8-19(18)29-24(25)32/h1-11,20-22H,12-13H2,(H,29,32)/t20-,21+,22+,25+/m0/s1
InChIKeyMXYHLTNFNXEKMO-IYXIZZNPSA-N
MW479.96 g/mol
LogP4.69
Rot. Bonds3

About (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 29021249) has the molecular formula C25H19ClFN3O2S and a molecular weight of 479.96 g/mol. Its IUPAC name is (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

Compound Name(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID29021249
Molecular FormulaC25H19ClFN3O2S
Molecular Weight479.96 g/mol
Exact Mass479.09
IUPAC Name(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1cccnc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19ClFN3O2S/c26-16-5-3-14(4-6-16)21-20-12-33-13-30(20)25(22(21)23(31)15-2-1-9-28-11-15)18-10-17(27)7-8-19(18)29-24(25)32/h1-11,20-22H,12-13H2,(H,29,32)/t20-,21+,22+,25+/m0/s1
InChIKeyMXYHLTNFNXEKMO-IYXIZZNPSA-N
XLogP4.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The IUPAC name of (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 29021249) is (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.
What is the SMILES notation for (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The canonical SMILES for (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1cccnc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is MXYHLTNFNXEKMO-IYXIZZNPSA-N. The full InChI is InChI=1S/C25H19ClFN3O2S/c26-16-5-3-14(4-6-16)21-20-12-33-13-30(20)25(22(21)23(31)15-2-1-9-28-11-15)18-10-17(27)7-8-19(18)29-24(25)32/h1-11,20-22H,12-13H2,(H,29,32)/t20-,21+,22+,25+/m0/s1.
What are the key properties of (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 479.96 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6'S,7'R,7'aR)-7'-(4-chlorophenyl)-5-fluoro-6'-(pyridine-3-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 29021249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).