benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid

C27H21N3O7S — CID 67901925

About benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid

benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid (PubChem CID 67901925) has the molecular formula C27H21N3O7S and a molecular weight of 531.55 g/mol. Its IUPAC name is benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
• PubChem CID: 67901925
• Molecular Formula: C27H21N3O7S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.11
• IUPAC Name: benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
• SMILES: O=C(C1=CSC(c2cccnc2)N1)c1cn(C(=O)OCc2ccccc2)c2ccccc12.O=C(O)C(=O)O
• InChI: InChI=1S/C25H19N3O3S.C2H2O4/c29-23(21-16-32-24(27-21)18-9-6-12-26-13-18)20-14-28(22-11-5-4-10-19(20)22)25(30)31-15-17-7-2-1-3-8-17;3-1(4)2(5)6/h1-14,16,24,27H,15H2;(H,3,4)(H,5,6)
• InChIKey: DBUIZQIXHKYADN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 147.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?

The IUPAC name of benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid (CID 67901925) is benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid.

What is the SMILES notation for benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?

The canonical SMILES for benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid is O=C(C1=CSC(c2cccnc2)N1)c1cn(C(=O)OCc2ccccc2)c2ccccc12.O=C(O)C(=O)O.

What is the InChIKey of benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?

The InChIKey is DBUIZQIXHKYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S.C2H2O4/c29-23(21-16-32-24(27-21)18-9-6-12-26-13-18)20-14-28(22-11-5-4-10-19(20)22)25(30)31-15-17-7-2-1-3-8-17;3-1(4)2(5)6/h1-14,16,24,27H,15H2;(H,3,4)(H,5,6).

What are the key properties of benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid?

benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid has a molecular weight of 531.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid is sourced from PubChem (CID 67901925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).