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

C27H19ClN2O5S — CID 4696908

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696908) has the molecular formula C27H19ClN2O5S and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696908
• Molecular Formula: C27H19ClN2O5S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.07
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O
• InChI: InChI=1S/C27H19ClN2O5S/c1-35-21-13-16(8-12-19(21)31)24-23(20(32)11-7-15-5-3-2-4-6-15)25(33)26(34)30(24)27-29-18-10-9-17(28)14-22(18)36-27/h2-14,24,31,33H,1H3
• InChIKey: LNAOWNBDOBWPOX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696908) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1O.

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

The InChIKey is LNAOWNBDOBWPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O5S/c1-35-21-13-16(8-12-19(21)31)24-23(20(32)11-7-15-5-3-2-4-6-15)25(33)26(34)30(24)27-29-18-10-9-17(28)14-22(18)36-27/h2-14,24,31,33H,1H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 518.98 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 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-(4-hydroxy-3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).