(Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide

C26H20ClN3O2S2 — CID 6221847

About (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide

(Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide (PubChem CID 6221847) has the molecular formula C26H20ClN3O2S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide
• PubChem CID: 6221847
• Molecular Formula: C26H20ClN3O2S2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.07
• IUPAC Name: (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide
• SMILES: O=C(C/C(=C/c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1)NC1=NCCS1
• InChI: InChI=1S/C26H20ClN3O2S2/c27-19-8-10-20(11-9-19)32-21-5-3-4-17(15-21)14-18(16-24(31)30-26-28-12-13-33-26)25-29-22-6-1-2-7-23(22)34-25/h1-11,14-15H,12-13,16H2,(H,28,30,31)/b18-14-
• InChIKey: FUALNDYKSOXSGD-JXAWBTAJSA-N
• XLogP: 6.89
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide?

The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide (CID 6221847) is (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide.

What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide?

The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide is O=C(C/C(=C/c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1)NC1=NCCS1.

What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide?

The InChIKey is FUALNDYKSOXSGD-JXAWBTAJSA-N. The full InChI is InChI=1S/C26H20ClN3O2S2/c27-19-8-10-20(11-9-19)32-21-5-3-4-17(15-21)14-18(16-24(31)30-26-28-12-13-33-26)25-29-22-6-1-2-7-23(22)34-25/h1-11,14-15H,12-13,16H2,(H,28,30,31)/b18-14-.

What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide?

(Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide has a molecular weight of 506.05 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide is sourced from PubChem (CID 6221847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).