2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid

C20H9N6O4S2+ — CID 168950771

IUPAC2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ccc(-c2nc(-[n+]3cnc(-c4ncsc4C(=O)O)cc3C#N)sc2C(=O)O)cc1
InChIInChI=1S/C20H8N6O4S2/c21-6-10-1-3-11(4-2-10)14-17(19(29)30)32-20(25-14)26-8-23-13(5-12(26)7-22)15-16(18(27)28)31-9-24-15/h1-5,8-9H,(H-,27,28,29,30)/p+1
InChIKeyCUTDBUUYWTXIFF-UHFFFAOYSA-O
MW461.46 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid

2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 168950771) has the molecular formula C20H9N6O4S2+ and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID168950771
Molecular FormulaC20H9N6O4S2+
Molecular Weight461.46 g/mol
Exact Mass461.01
IUPAC Name2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ccc(-c2nc(-[n+]3cnc(-c4ncsc4C(=O)O)cc3C#N)sc2C(=O)O)cc1
InChIInChI=1S/C20H8N6O4S2/c21-6-10-1-3-11(4-2-10)14-17(19(29)30)32-20(25-14)26-8-23-13(5-12(26)7-22)15-16(18(27)28)31-9-24-15/h1-5,8-9H,(H-,27,28,29,30)/p+1
InChIKeyCUTDBUUYWTXIFF-UHFFFAOYSA-O
XLogP2.75
TPSA164.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-(2-Amino-4-pyrimidinyl)-4-(2-fluorophenyl)-5-thiazolecarboxylic acid
CID 165344584
2-(Benzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 57595859
4-(4-Methyl-2-pyridinyl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 141362742
5-(4-Cyanophenyl)-1,3-thiazole-4-carboxylic acid;5-pyrimidin-4-yl-1,2-thiazole-4-carboxylic acid
CID 168950757
2-[4-(4-Carboxy-1,2-thiazol-5-yl)pyrimidin-2-yl]-5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950772
2-[5-(4-Methylphenyl)imidazol-1-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 174578106
4-Phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 81173856
6-Phenyl-3-pyridin-3-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 94971470
6-Phenyl-3-pyridin-4-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 94971471
6-Phenyl-3-pyridin-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 94971481
2-(2-Methylpyrimidin-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 115527392

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid (CID 168950771) is 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid is N#Cc1ccc(-c2nc(-[n+]3cnc(-c4ncsc4C(=O)O)cc3C#N)sc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CUTDBUUYWTXIFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H8N6O4S2/c21-6-10-1-3-11(4-2-10)14-17(19(29)30)32-20(25-14)26-8-23-13(5-12(26)7-22)15-16(18(27)28)31-9-24-15/h1-5,8-9H,(H-,27,28,29,30)/p+1.
What are the key properties of 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid?
2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 461.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carboxy-1,3-thiazol-4-yl)-6-cyanopyrimidin-1-ium-1-yl]-4-(4-cyanophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 168950771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).