ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide

C20H17BrN4O4S2 — CID 157464019

About ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide

ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide (PubChem CID 157464019) has the molecular formula C20H17BrN4O4S2 and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide.

Molecular Properties

• Compound Name: ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide
• PubChem CID: 157464019
• Molecular Formula: C20H17BrN4O4S2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 519.99
• IUPAC Name: ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide
• SMILES: CCOC(=O)c1csc(-c2ccc[nH+]c2)n1.O=C(O)c1csc(-c2cccnc2)n1.[Br-]
• InChI: InChI=1S/C11H10N2O2S.C9H6N2O2S.BrH/c1-2-15-11(14)9-7-16-10(13-9)8-4-3-5-12-6-8;12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6;/h3-7H,2H2,1H3;1-5H,(H,12,13);1H
• InChIKey: ZOHYISVHIJANKP-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 116.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide?

The IUPAC name of ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide (CID 157464019) is ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide.

What is the SMILES notation for ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide?

The canonical SMILES for ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide is CCOC(=O)c1csc(-c2ccc[nH+]c2)n1.O=C(O)c1csc(-c2cccnc2)n1.[Br-].

What is the InChIKey of ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide?

The InChIKey is ZOHYISVHIJANKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S.C9H6N2O2S.BrH/c1-2-15-11(14)9-7-16-10(13-9)8-4-3-5-12-6-8;12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6;/h3-7H,2H2,1H3;1-5H,(H,12,13);1H.

What are the key properties of ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide?

ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide has a molecular weight of 521.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-pyridin-1-ium-3-yl-1,3-thiazole-4-carboxylate;2-pyridin-3-yl-1,3-thiazole-4-carboxylic acid;bromide is sourced from PubChem (CID 157464019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).