2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid

C13H15N3O4S2 — CID 18941108

IUPAC2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid
SMILESCN1CCC(c2nc(-c3nccs3)cs2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H13N3S2.C2H2O4/c1-14-4-2-8(6-14)10-13-9(7-16-10)11-12-3-5-15-11;3-1(4)2(5)6/h3,5,7-8H,2,4,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyONVDSSZELXIOHS-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.84
Rot. Bonds2

About 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid

2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid (PubChem CID 18941108) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid
PubChem CID18941108
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid
SMILESCN1CCC(c2nc(-c3nccs3)cs2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H13N3S2.C2H2O4/c1-14-4-2-8(6-14)10-13-9(7-16-10)11-12-3-5-15-11;3-1(4)2(5)6/h3,5,7-8H,2,4,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyONVDSSZELXIOHS-UHFFFAOYSA-N
XLogP1.84
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid (CID 18941108) is 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid is CN1CCC(c2nc(-c3nccs3)cs2)C1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid?
The InChIKey is ONVDSSZELXIOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2.C2H2O4/c1-14-4-2-8(6-14)10-13-9(7-16-10)11-12-3-5-15-11;3-1(4)2(5)6/h3,5,7-8H,2,4,6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid?
2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid has a molecular weight of 341.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazole;oxalic acid is sourced from PubChem (CID 18941108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).