(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H17N3O3S — CID 50960898

IUPAC(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(c3nc4ccccc4s3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17N3O3S/c1-10(20)18-6-11-7-19(9-16(11,8-18)14(21)22)15-17-12-4-2-3-5-13(12)23-15/h2-5,11H,6-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyAFAOFJXBRSYDPN-ZBEGNZNMSA-N
MW331.40 g/mol
LogP1.67
Rot. Bonds2

About (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50960898) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50960898
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(c3nc4ccccc4s3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17N3O3S/c1-10(20)18-6-11-7-19(9-16(11,8-18)14(21)22)15-17-12-4-2-3-5-13(12)23-15/h2-5,11H,6-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyAFAOFJXBRSYDPN-ZBEGNZNMSA-N
XLogP1.67
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

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CID 50967946
[2-(1,3-benzothiazol-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
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(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one
CID 138048753
(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949880
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CID 7136377
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
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3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50960898) is (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(c3nc4ccccc4s3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AFAOFJXBRSYDPN-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10(20)18-6-11-7-19(9-16(11,8-18)14(21)22)15-17-12-4-2-3-5-13(12)23-15/h2-5,11H,6-9H2,1H3,(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50960898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).