2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid

C19H10N5O4S2+ — CID 168950644

IUPAC2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cncc(-c2nc(-[n+]3ccc(-c4csnc4C(=O)O)cc3)sc2C(=O)O)c1
InChIInChI=1S/C19H9N5O4S2/c20-6-10-5-12(8-21-7-10)14-16(18(27)28)30-19(22-14)24-3-1-11(2-4-24)13-9-29-23-15(13)17(25)26/h1-5,7-9H,(H-,25,26,27,28)/p+1
InChIKeyPSQQJZFSFDQIAD-UHFFFAOYSA-O
MW436.45 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid

2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 168950644) has the molecular formula C19H10N5O4S2+ and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID168950644
Molecular FormulaC19H10N5O4S2+
Molecular Weight436.45 g/mol
Exact Mass436.02
IUPAC Name2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cncc(-c2nc(-[n+]3ccc(-c4csnc4C(=O)O)cc3)sc2C(=O)O)c1
InChIInChI=1S/C19H9N5O4S2/c20-6-10-5-12(8-21-7-10)14-16(18(27)28)30-19(22-14)24-3-1-11(2-4-24)13-9-29-23-15(13)17(25)26/h1-5,7-9H,(H-,25,26,27,28)/p+1
InChIKeyPSQQJZFSFDQIAD-UHFFFAOYSA-O
XLogP2.87
TPSA140.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 135368567
5-[2-[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]pyridine-2-carboxylic acid
CID 158674111
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 168950644) is 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid is N#Cc1cncc(-c2nc(-[n+]3ccc(-c4csnc4C(=O)O)cc3)sc2C(=O)O)c1.
What is the InChIKey of 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PSQQJZFSFDQIAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H9N5O4S2/c20-6-10-5-12(8-21-7-10)14-16(18(27)28)30-19(22-14)24-3-1-11(2-4-24)13-9-29-23-15(13)17(25)26/h1-5,7-9H,(H-,25,26,27,28)/p+1.
What are the key properties of 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid?
2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carboxy-1,2-thiazol-4-yl)pyridin-1-ium-1-yl]-4-(5-cyano-3-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 168950644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).