2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride

C14H15ClN4O4S2 — CID 137442228

About 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride

2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride (PubChem CID 137442228) has the molecular formula C14H15ClN4O4S2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• PubChem CID: 137442228
• Molecular Formula: C14H15ClN4O4S2
• Molecular Weight: 402.89 g/mol
• Exact Mass: 402.02
• IUPAC Name: 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• SMILES: Cl.NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
• InChI: InChI=1S/C14H14N4O4S2.ClH/c15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22;/h5-6H,1-4,15H2,(H,16,20)(H,21,22);1H
• InChIKey: HXZMVLYBVAGFSY-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.89
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride (CID 137442228) is 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride is Cl.NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.

What is the InChIKey of 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The InChIKey is HXZMVLYBVAGFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S2.ClH/c15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22;/h5-6H,1-4,15H2,(H,16,20)(H,21,22);1H.

What are the key properties of 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride has a molecular weight of 402.89 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3-(1-aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 137442228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).