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

C28H25N3O4S — CID 40785531

IUPAC(3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C28H25N3O4S/c1-16-6-9-18(10-7-16)26(32)25-24(19-4-3-5-20(13-19)31(34)35)23-14-36-15-30(23)28(25)21-12-17(2)8-11-22(21)29-27(28)33/h3-13,23-25H,14-15H2,1-2H3,(H,29,33)/t23-,24+,25-,28+/m0/s1
InChIKeyDCAZCKMMEAPQGQ-HLPJKERBSA-N
MW499.59 g/mol
LogP5.03
Rot. Bonds4

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

(3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 40785531) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID40785531
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name(3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1
InChIInChI=1S/C28H25N3O4S/c1-16-6-9-18(10-7-16)26(32)25-24(19-4-3-5-20(13-19)31(34)35)23-14-36-15-30(23)28(25)21-12-17(2)8-11-22(21)29-27(28)33/h3-13,23-25H,14-15H2,1-2H3,(H,29,33)/t23-,24+,25-,28+/m0/s1
InChIKeyDCAZCKMMEAPQGQ-HLPJKERBSA-N
XLogP5.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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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Related Compounds

(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
(3R,6'R,7'R,7'aR)-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 93117741
(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-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
(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
(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
6'-benzoyl-5-methyl-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4886448
(3S,6'R,7'R,7'aS)-6'-benzoyl-5,7-dimethyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40980020
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
7'-(3-nitrophenyl)-6'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 4859820
(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'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

Frequently Asked Questions

What is the IUPAC name of (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 40785531) is (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1.
What is the InChIKey of (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is DCAZCKMMEAPQGQ-HLPJKERBSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-16-6-9-18(10-7-16)26(32)25-24(19-4-3-5-20(13-19)31(34)35)23-14-36-15-30(23)28(25)21-12-17(2)8-11-22(21)29-27(28)33/h3-13,23-25H,14-15H2,1-2H3,(H,29,33)/t23-,24+,25-,28+/m0/s1.
What are the key properties of (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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 499.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6'R,7'R,7'aR)-5-methyl-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)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 40785531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).