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

C30H24N2O5S — CID 4697024

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

methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 4697024) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate
• PubChem CID: 4697024
• Molecular Formula: C30H24N2O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.14
• IUPAC Name: methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C30H24N2O5S/c1-17-15-18(2)25-23(16-17)38-30(31-25)32-26(20-10-12-21(13-11-20)29(36)37-3)24(27(34)28(32)35)22(33)14-9-19-7-5-4-6-8-19/h4-16,26,34H,1-3H3
• InChIKey: NLHIOAOFJOREPJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.88
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-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate?

The IUPAC name of methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate (CID 4697024) is methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is NLHIOAOFJOREPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-17-15-18(2)25-23(16-17)38-30(31-25)32-26(20-10-12-21(13-11-20)29(36)37-3)24(27(34)28(32)35)22(33)14-9-19-7-5-4-6-8-19/h4-16,26,34H,1-3H3.

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

methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 524.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4697024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).