3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide

C52H64ClN5O8S2 — CID 91019869

IUPAC3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)C(C(=O)c1nsc2ccccc12)n1c(O)c(OCC)n(Cc2ccccc2)c1=O
InChIInChI=1S/C52H64ClN5O8S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35-66-44-34-33-39(68(63,64)56-42-31-24-23-30-41(42)53)36-43(44)54-49(60)47(48(59)46-40-29-22-25-32-45(40)67-55-46)58-50(61)51(65-4-2)57(52(58)62)37-38-27-20-19-21-28-38/h19-25,27-34,36,47,56,61H,3-18,26,35,37H2,1-2H3,(H,54,60)
InChIKeyGMIKVXVLMRYZIK-UHFFFAOYSA-N
MW986.70 g/mol
LogP12.57
Rot. Bonds30

About 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide

3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide (PubChem CID 91019869) has the molecular formula C52H64ClN5O8S2 and a molecular weight of 986.70 g/mol. Its IUPAC name is 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
PubChem CID91019869
Molecular FormulaC52H64ClN5O8S2
Molecular Weight986.70 g/mol
Exact Mass985.39
IUPAC Name3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)C(C(=O)c1nsc2ccccc12)n1c(O)c(OCC)n(Cc2ccccc2)c1=O
InChIInChI=1S/C52H64ClN5O8S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35-66-44-34-33-39(68(63,64)56-42-31-24-23-30-41(42)53)36-43(44)54-49(60)47(48(59)46-40-29-22-25-32-45(40)67-55-46)58-50(61)51(65-4-2)57(52(58)62)37-38-27-20-19-21-28-38/h19-25,27-34,36,47,56,61H,3-18,26,35,37H2,1-2H3,(H,54,60)
InChIKeyGMIKVXVLMRYZIK-UHFFFAOYSA-N
XLogP12.57
TPSA170.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.70
LogP ≤ 512.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide?
The IUPAC name of 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide (CID 91019869) is 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide.
What is the SMILES notation for 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide?
The canonical SMILES for 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide is CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)C(C(=O)c1nsc2ccccc12)n1c(O)c(OCC)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide?
The InChIKey is GMIKVXVLMRYZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64ClN5O8S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-35-66-44-34-33-39(68(63,64)56-42-31-24-23-30-41(42)53)36-43(44)54-49(60)47(48(59)46-40-29-22-25-32-45(40)67-55-46)58-50(61)51(65-4-2)57(52(58)62)37-38-27-20-19-21-28-38/h19-25,27-34,36,47,56,61H,3-18,26,35,37H2,1-2H3,(H,54,60).
What are the key properties of 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide?
3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide has a molecular weight of 986.70 g/mol, XLogP of 12.57, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzothiazol-3-yl)-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-octadecoxyphenyl]-3-oxopropanamide is sourced from PubChem (CID 91019869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).