2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

C23H31Cl2N3O2S3 — CID 67398460

About 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 67398460) has the molecular formula C23H31Cl2N3O2S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• PubChem CID: 67398460
• Molecular Formula: C23H31Cl2N3O2S3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nc2ccc(Cl)cc2s1.Cl
• InChI: InChI=1S/C23H30ClN3O2S3.ClH/c1-4-5-6-7-8-12-27(21-26-18-10-9-16(24)14-19(18)31-21)13-11-17-15-30-22(25-17)32-23(2,3)20(28)29;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,28,29);1H
• InChIKey: QQLZIJQZNGDFPX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The IUPAC name of 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (CID 67398460) is 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

What is the SMILES notation for 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The canonical SMILES for 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1nc2ccc(Cl)cc2s1.Cl.

What is the InChIKey of 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The InChIKey is QQLZIJQZNGDFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S3.ClH/c1-4-5-6-7-8-12-27(21-26-18-10-9-16(24)14-19(18)31-21)13-11-17-15-30-22(25-17)32-23(2,3)20(28)29;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,28,29);1H.

What are the key properties of 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 548.63 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67398460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).