1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C34H25ClN2O5S — CID 4696919

About 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696919) has the molecular formula C34H25ClN2O5S and a molecular weight of 609.10 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696919
• Molecular Formula: C34H25ClN2O5S
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.12
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H25ClN2O5S/c1-41-28-18-23(13-17-27(28)42-20-22-10-6-3-7-11-22)31-30(26(38)16-12-21-8-4-2-5-9-21)32(39)33(40)37(31)34-36-25-15-14-24(35)19-29(25)43-34/h2-19,31,39H,20H2,1H3
• InChIKey: XXZGJMOEODNISN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696919) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is XXZGJMOEODNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN2O5S/c1-41-28-18-23(13-17-27(28)42-20-22-10-6-3-7-11-22)31-30(26(38)16-12-21-8-4-2-5-9-21)32(39)33(40)37(31)34-36-25-15-14-24(35)19-29(25)43-34/h2-19,31,39H,20H2,1H3.

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 609.10 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).