N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C22H14Cl2N2O2S — CID 3759767

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 3759767) has the molecular formula C22H14Cl2N2O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 3759767
• Molecular Formula: C22H14Cl2N2O2S
• Molecular Weight: 441.34 g/mol
• Exact Mass: 440.02
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C22H14Cl2N2O2S/c23-14-7-5-13(17(24)11-14)6-10-21(28)25-15-8-9-19(27)16(12-15)22-26-18-3-1-2-4-20(18)29-22/h1-12,27H,(H,25,28)
• InChIKey: JXLRFHMUNLYLDL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 3759767) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The InChIKey is JXLRFHMUNLYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2S/c23-14-7-5-13(17(24)11-14)6-10-21(28)25-15-8-9-19(27)16(12-15)22-26-18-3-1-2-4-20(18)29-22/h1-12,27H,(H,25,28).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 441.34 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 3759767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).