2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride

C12H15ClN4O3S2 — CID 16720895

About 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride

2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride (PubChem CID 16720895) has the molecular formula C12H15ClN4O3S2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• PubChem CID: 16720895
• Molecular Formula: C12H15ClN4O3S2
• Molecular Weight: 362.86 g/mol
• Exact Mass: 362.03
• IUPAC Name: 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• SMILES: C[C@H](N)c1nc(C(=O)N[C@@H](C)c2nc(C(=O)O)cs2)cs1.Cl
• InChI: InChI=1S/C12H14N4O3S2.ClH/c1-5(13)10-15-7(3-20-10)9(17)14-6(2)11-16-8(4-21-11)12(18)19;/h3-6H,13H2,1-2H3,(H,14,17)(H,18,19);1H/t5-,6-;/m0./s1
• InChIKey: KNHLQSXAQFEQOD-GEMLJDPKSA-N
• XLogP: 2.23
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.86
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride (CID 16720895) is 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride is C[C@H](N)c1nc(C(=O)N[C@@H](C)c2nc(C(=O)O)cs2)cs1.Cl.

What is the InChIKey of 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The InChIKey is KNHLQSXAQFEQOD-GEMLJDPKSA-N. The full InChI is InChI=1S/C12H14N4O3S2.ClH/c1-5(13)10-15-7(3-20-10)9(17)14-6(2)11-16-8(4-21-11)12(18)19;/h3-6H,13H2,1-2H3,(H,14,17)(H,18,19);1H/t5-,6-;/m0./s1.

What are the key properties of 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 16720895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).