5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid

C23H20Cl2N6O5S — CID 18726071

About 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid

5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid (PubChem CID 18726071) has the molecular formula C23H20Cl2N6O5S and a molecular weight of 563.42 g/mol. Its IUPAC name is 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
• PubChem CID: 18726071
• Molecular Formula: C23H20Cl2N6O5S
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.06
• IUPAC Name: 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
• SMILES: [C-]#[N+]c1ccc(CCOC(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Sc2c(Cl)cc(C)cc2Cl)cc1
• InChI: InChI=1S/C23H20Cl2N6O5S/c1-13-9-16(24)21(17(25)10-13)37-22-28-29-30-31(22)12-19(32)18(11-20(33)34)27-23(35)36-8-7-14-3-5-15(26-2)6-4-14/h3-6,9-10,18H,7-8,11-12H2,1H3,(H,27,35)(H,33,34)
• InChIKey: XHBYEVCXXCWSNK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?

The IUPAC name of 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid (CID 18726071) is 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?

The canonical SMILES for 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid is [C-]#[N+]c1ccc(CCOC(=O)NC(CC(=O)O)C(=O)Cn2nnnc2Sc2c(Cl)cc(C)cc2Cl)cc1.

What is the InChIKey of 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?

The InChIKey is XHBYEVCXXCWSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O5S/c1-13-9-16(24)21(17(25)10-13)37-22-28-29-30-31(22)12-19(32)18(11-20(33)34)27-23(35)36-8-7-14-3-5-15(26-2)6-4-14/h3-6,9-10,18H,7-8,11-12H2,1H3,(H,27,35)(H,33,34).

What are the key properties of 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid?

5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid has a molecular weight of 563.42 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 18726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).