2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid

C31H34N4O5S — CID 146535112

About 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146535112) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 146535112
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1csc(CC/N=C/C(=O)C2(CC(=O)O)Cc3ccccc3C2)n1
• InChI: InChI=1S/C31H34N4O5S/c1-34-11-13-35(14-12-34)30(39)21-7-8-26(40-2)24(15-21)25-20-41-28(33-25)9-10-32-19-27(36)31(18-29(37)38)16-22-5-3-4-6-23(22)17-31/h3-8,15,19-20H,9-14,16-18H2,1-2H3,(H,37,38)/b32-19+
• InChIKey: WIHTVDUFTSFDIV-BIZUNTBRSA-N
• XLogP: 3.65
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146535112) is 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid is COc1ccc(C(=O)N2CCN(C)CC2)cc1-c1csc(CC/N=C/C(=O)C2(CC(=O)O)Cc3ccccc3C2)n1.

What is the InChIKey of 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is WIHTVDUFTSFDIV-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-34-11-13-35(14-12-34)30(39)21-7-8-26(40-2)24(15-21)25-20-41-28(33-25)9-10-32-19-27(36)31(18-29(37)38)16-22-5-3-4-6-23(22)17-31/h3-8,15,19-20H,9-14,16-18H2,1-2H3,(H,37,38)/b32-19+.

What are the key properties of 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 574.70 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-2-yl]ethylimino]acetyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146535112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).