3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride

C23H30ClN5O2S — CID 170839565

About 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride

3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride (PubChem CID 170839565) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride
• PubChem CID: 170839565
• Molecular Formula: C23H30ClN5O2S
• Molecular Weight: 476.05 g/mol
• Exact Mass: 475.18
• IUPAC Name: 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride
• SMILES: Cl.[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CC)cc2C)sc2cc(OCC)ccc21
• InChI: InChI=1S/C23H29N5O2S.ClH/c1-5-27(6-2)17-8-10-19(16(4)14-17)25-26-23-28(13-12-22(24)29)20-11-9-18(30-7-3)15-21(20)31-23;/h8-11,14-15H,5-7,12-13H2,1-4H3,(H-,24,29);1H
• InChIKey: ZPSLSZDQBALUMU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 87.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride?

The IUPAC name of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride (CID 170839565) is 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride.

What is the SMILES notation for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride?

The canonical SMILES for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride is Cl.[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CC)cc2C)sc2cc(OCC)ccc21.

What is the InChIKey of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride?

The InChIKey is ZPSLSZDQBALUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.ClH/c1-5-27(6-2)17-8-10-19(16(4)14-17)25-26-23-28(13-12-22(24)29)20-11-9-18(30-7-3)15-21(20)31-23;/h8-11,14-15H,5-7,12-13H2,1-4H3,(H-,24,29);1H.

What are the key properties of 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride?

3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride has a molecular weight of 476.05 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate;hydrochloride is sourced from PubChem (CID 170839565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).