2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C30H37ClN4O4S — CID 154614902

About 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 154614902) has the molecular formula C30H37ClN4O4S and a molecular weight of 585.17 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• PubChem CID: 154614902
• Molecular Formula: C30H37ClN4O4S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• SMILES: CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C30H37ClN4O4S/c1-35(16-19-39-30(36)33-15-18-38-21-20-37-17-7-3-2-6-14-31)26-12-10-24(11-13-26)22-25(23-32)29-34-27-8-4-5-9-28(27)40-29/h4-5,8-13,22H,2-3,6-7,14-21H2,1H3,(H,33,36)/b25-22+
• InChIKey: DTMFWYYPHHJRJJ-YYDJUVGSSA-N
• XLogP: 6.36
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 154614902) is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The InChIKey is DTMFWYYPHHJRJJ-YYDJUVGSSA-N. The full InChI is InChI=1S/C30H37ClN4O4S/c1-35(16-19-39-30(36)33-15-18-38-21-20-37-17-7-3-2-6-14-31)26-12-10-24(11-13-26)22-25(23-32)29-34-27-8-4-5-9-28(27)40-29/h4-5,8-13,22H,2-3,6-7,14-21H2,1H3,(H,33,36)/b25-22+.

What are the key properties of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 585.17 g/mol, XLogP of 6.36, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 154614902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).