(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C27H22N2O4S — CID 98654937

IUPAC(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H22N2O4S/c30-25(17-10-11-21-22(12-17)33-15-32-21)24-23(16-6-2-1-3-7-16)20-13-34-14-29(20)27(24)18-8-4-5-9-19(18)28-26(27)31/h1-12,20,23-24H,13-15H2,(H,28,31)/t20-,23+,24-,27-/m1/s1
InChIKeyKLXOMDQDFSGCLW-WJKQRCEYSA-N
MW470.55 g/mol
LogP4.23
Rot. Bonds3

About (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 98654937) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[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'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID98654937
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H22N2O4S/c30-25(17-10-11-21-22(12-17)33-15-32-21)24-23(16-6-2-1-3-7-16)20-13-34-14-29(20)27(24)18-8-4-5-9-19(18)28-26(27)31/h1-12,20,23-24H,13-15H2,(H,28,31)/t20-,23+,24-,27-/m1/s1
InChIKeyKLXOMDQDFSGCLW-WJKQRCEYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[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

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'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
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
(5R,6R,7S,8S)-6-(1,3-benzodioxole-5-carbonyl)-7-(3-nitrophenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 27532061
(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'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'-(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'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
(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
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304

Frequently Asked Questions

What is the IUPAC name of (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[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'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 98654937) is (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[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'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[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'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is KLXOMDQDFSGCLW-WJKQRCEYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-25(17-10-11-21-22(12-17)33-15-32-21)24-23(16-6-2-1-3-7-16)20-13-34-14-29(20)27(24)18-8-4-5-9-19(18)28-26(27)31/h1-12,20,23-24H,13-15H2,(H,28,31)/t20-,23+,24-,27-/m1/s1.
What are the key properties of (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 470.55 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6'S,7'S,7'aS)-6'-(1,3-benzodioxole-5-carbonyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 98654937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).