(2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione

C30H26N2O2S — CID 2077813

About (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione

(2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione (PubChem CID 2077813) has the molecular formula C30H26N2O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione
• PubChem CID: 2077813
• Molecular Formula: C30H26N2O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.17
• IUPAC Name: (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)C[C@@H](C(=O)c3ccccc3)c3nc4ccccc4s3)c2C)cc1
• InChI: InChI=1S/C30H26N2O2S/c1-19-13-15-23(16-14-19)32-20(2)17-24(21(32)3)27(33)18-25(29(34)22-9-5-4-6-10-22)30-31-26-11-7-8-12-28(26)35-30/h4-17,25H,18H2,1-3H3/t25-/m0/s1
• InChIKey: BXJZIACKAMLYBN-VWLOTQADSA-N
• XLogP: 7.25
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione?

The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione (CID 2077813) is (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione.

What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione?

The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione is Cc1ccc(-n2c(C)cc(C(=O)C[C@@H](C(=O)c3ccccc3)c3nc4ccccc4s3)c2C)cc1.

What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione?

The InChIKey is BXJZIACKAMLYBN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26N2O2S/c1-19-13-15-23(16-14-19)32-20(2)17-24(21(32)3)27(33)18-25(29(34)22-9-5-4-6-10-22)30-31-26-11-7-8-12-28(26)35-30/h4-17,25H,18H2,1-3H3/t25-/m0/s1.

What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione?

(2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione has a molecular weight of 478.62 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzothiazol-2-yl)-4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-phenylbutane-1,4-dione is sourced from PubChem (CID 2077813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).