4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one

C20H23N3O4S — CID 154822246

IUPAC4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2nc3ccccc3s2)C1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H23N3O4S/c24-15-5-11-8-22(9-12(11)6-16(15)25)19(27)13-7-18(26)23(10-13)20-21-14-3-1-2-4-17(14)28-20/h1-4,11-13,15-16,24-25H,5-10H2/t11-,12+,13?,15+,16-
InChIKeyRBPSCSYRXJQCMO-BZBJNESDSA-N
MW401.49 g/mol
LogP1.24
Rot. Bonds2

About 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 154822246) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID154822246
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2nc3ccccc3s2)C1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H23N3O4S/c24-15-5-11-8-22(9-12(11)6-16(15)25)19(27)13-7-18(26)23(10-13)20-21-14-3-1-2-4-17(14)28-20/h1-4,11-13,15-16,24-25H,5-10H2/t11-,12+,13?,15+,16-
InChIKeyRBPSCSYRXJQCMO-BZBJNESDSA-N
XLogP1.24
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
1-(1,3-benzothiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155497755
1-(1,3-benzothiazol-2-yl)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)pyrrolidin-2-one
CID 154820263
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
1-(1,3-benzothiazol-2-yl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
CID 155508924
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
1-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 155502490
(3R)-1-[4-(1,3-benzothiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94077666
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228
(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 31405037
N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
CID 155939716

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 154822246) is 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2nc3ccccc3s2)C1)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is RBPSCSYRXJQCMO-BZBJNESDSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-15-5-11-8-22(9-12(11)6-16(15)25)19(27)13-7-18(26)23(10-13)20-21-14-3-1-2-4-17(14)28-20/h1-4,11-13,15-16,24-25H,5-10H2/t11-,12+,13?,15+,16-.
What are the key properties of 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 401.49 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 154822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).