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

C25H19FN4O4S — CID 93117763

IUPAC(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O4S/c26-15-6-9-18-17(11-15)25(24(32)28-18)22(23(31)19-3-1-2-10-27-19)21(20-12-35-13-29(20)25)14-4-7-16(8-5-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32)/t20-,21+,22-,25-/m0/s1
InChIKeyVRLKJAQZVVFGMN-MTQWNXOMSA-N
MW490.52 g/mol
LogP3.95
Rot. Bonds4

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

(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 93117763) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID93117763
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C25H19FN4O4S/c26-15-6-9-18-17(11-15)25(24(32)28-18)22(23(31)19-3-1-2-10-27-19)21(20-12-35-13-29(20)25)14-4-7-16(8-5-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32)/t20-,21+,22-,25-/m0/s1
InChIKeyVRLKJAQZVVFGMN-MTQWNXOMSA-N
XLogP3.95
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-7'-(3-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4870918
(3S,6'R,7'R,7'aS)-5-methyl-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40929032
(3S,6'R,7'R,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41034979
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 51715688
(3S,6'R,7'S,7'aS)-6'-benzoyl-5-fluoro-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 100885965
(3R,6'S,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41020698
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654898
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40893043
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 4893561
(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
6'-(1,3-benzodioxole-5-carbonyl)-5-fluoro-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886191
(3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40819305

Frequently Asked Questions

What is the IUPAC name of (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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 (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 93117763) is (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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 (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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 (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is VRLKJAQZVVFGMN-MTQWNXOMSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c26-15-6-9-18-17(11-15)25(24(32)28-18)22(23(31)19-3-1-2-10-27-19)21(20-12-35-13-29(20)25)14-4-7-16(8-5-14)30(33)34/h1-11,20-22H,12-13H2,(H,28,32)/t20-,21+,22-,25-/m0/s1.
What are the key properties of (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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 490.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R,7'R,7'aR)-5-fluoro-7'-(4-nitrophenyl)-6'-(pyridine-2-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 93117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).