N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

C26H19Cl2F3N2OS — CID 89309793

About N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 89309793) has the molecular formula C26H19Cl2F3N2OS and a molecular weight of 535.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
• PubChem CID: 89309793
• Molecular Formula: C26H19Cl2F3N2OS
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.05
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1nc2ccccc2s1
• InChI: InChI=1S/C26H19Cl2F3N2OS/c1-15-10-16(7-9-21(26(29,30)31)17-11-18(27)13-19(28)12-17)6-8-20(15)25(34)32-14-24-33-22-4-2-3-5-23(22)35-24/h2-13,21H,14H2,1H3,(H,32,34)/b9-7+
• InChIKey: URVOFRMAIKFJKD-VQHVLOKHSA-N
• XLogP: 8.20
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 89309793) is N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

The InChIKey is URVOFRMAIKFJKD-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H19Cl2F3N2OS/c1-15-10-16(7-9-21(26(29,30)31)17-11-18(27)13-19(28)12-17)6-8-20(15)25(34)32-14-24-33-22-4-2-3-5-23(22)35-24/h2-13,21H,14H2,1H3,(H,32,34)/b9-7+.

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?

N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide has a molecular weight of 535.42 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 89309793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).