[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate

C24H23BrClN5O3S — CID 69191670

About [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate (PubChem CID 69191670) has the molecular formula C24H23BrClN5O3S and a molecular weight of 576.90 g/mol. Its IUPAC name is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate.

Molecular Properties

• Compound Name: [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate
• PubChem CID: 69191670
• Molecular Formula: C24H23BrClN5O3S
• Molecular Weight: 576.90 g/mol
• Exact Mass: 575.04
• IUPAC Name: [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate
• SMILES: O=C(NCCCCCCc1nc2ccccc2s1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br
• InChI: InChI=1S/C24H23BrClN5O3S/c25-20-21(29-22(32)15-9-4-5-10-16(15)26)30-31-23(20)34-24(33)27-14-8-2-1-3-13-19-28-17-11-6-7-12-18(17)35-19/h4-7,9-12H,1-3,8,13-14H2,(H,27,33)(H2,29,30,31,32)
• InChIKey: FOHYUFOOFUOTNT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.90
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate?

The IUPAC name of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate (CID 69191670) is [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate.

What is the SMILES notation for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate?

The canonical SMILES for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate is O=C(NCCCCCCc1nc2ccccc2s1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br.

What is the InChIKey of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate?

The InChIKey is FOHYUFOOFUOTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O3S/c25-20-21(29-22(32)15-9-4-5-10-16(15)26)30-31-23(20)34-24(33)27-14-8-2-1-3-13-19-28-17-11-6-7-12-18(17)35-19/h4-7,9-12H,1-3,8,13-14H2,(H,27,33)(H2,29,30,31,32).

What are the key properties of [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate?

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate has a molecular weight of 576.90 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[6-(1,3-benzothiazol-2-yl)hexyl]carbamate is sourced from PubChem (CID 69191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).