methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate

C29H22N2O5S — CID 6189719

About methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate

methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate (PubChem CID 6189719) has the molecular formula C29H22N2O5S and a molecular weight of 510.57 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
• PubChem CID: 6189719
• Molecular Formula: C29H22N2O5S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.12
• IUPAC Name: methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C29H22N2O5S/c1-17-8-14-21-23(16-17)37-29(30-21)31-25(19-10-12-20(13-11-19)28(35)36-2)24(26(33)27(31)34)22(32)15-9-18-6-4-3-5-7-18/h3-16,25,33H,1-2H3/b15-9+
• InChIKey: LFIGCCDQHAQICL-OQLLNIDSSA-N
• XLogP: 5.57
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.57
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 methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?

The IUPAC name of methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate (CID 6189719) is methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?

The InChIKey is LFIGCCDQHAQICL-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H22N2O5S/c1-17-8-14-21-23(16-17)37-29(30-21)31-25(19-10-12-20(13-11-19)28(35)36-2)24(26(33)27(31)34)22(32)15-9-18-6-4-3-5-7-18/h3-16,25,33H,1-2H3/b15-9+.

What are the key properties of methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?

methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate has a molecular weight of 510.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 6189719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).