3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C16H19N3O6S2 — CID 3871665

IUPAC3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCCN1C(=O)C2C(c3nccs3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C16H19N3O6S2/c1-26-5-2-4-19-13(22)9-10(14(19)23)16(15(24)25,7-8(20)21)18-11(9)12-17-3-6-27-12/h3,6,9-11,18H,2,4-5,7H2,1H3,(H,20,21)(H,24,25)
InChIKeyJYEABLMXDIDNJC-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.44
Rot. Bonds8

About 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871665) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3871665
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC Name3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCCN1C(=O)C2C(c3nccs3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C16H19N3O6S2/c1-26-5-2-4-19-13(22)9-10(14(19)23)16(15(24)25,7-8(20)21)18-11(9)12-17-3-6-27-12/h3,6,9-11,18H,2,4-5,7H2,1H3,(H,20,21)(H,24,25)
InChIKeyJYEABLMXDIDNJC-UHFFFAOYSA-N
XLogP0.44
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871665) is 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCCCN1C(=O)C2C(c3nccs3)NC(CC(=O)O)(C(=O)O)C2C1=O.
What is the InChIKey of 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JYEABLMXDIDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-26-5-2-4-19-13(22)9-10(14(19)23)16(15(24)25,7-8(20)21)18-11(9)12-17-3-6-27-12/h3,6,9-11,18H,2,4-5,7H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-(3-methylsulfanylpropyl)-4,6-dioxo-1-(1,3-thiazol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).