2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C24H30N4O3S2 — CID 145485784

About 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145485784) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 145485784
• Molecular Formula: C24H30N4O3S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.18
• IUPAC Name: 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
• SMILES: CCCCCCCCc1ccccc1NCc1nc(C(=O)Nc2nc(CC(=O)O)cs2)cs1
• InChI: InChI=1S/C24H30N4O3S2/c1-2-3-4-5-6-7-10-17-11-8-9-12-19(17)25-14-21-27-20(16-32-21)23(31)28-24-26-18(15-33-24)13-22(29)30/h8-9,11-12,15-16,25H,2-7,10,13-14H2,1H3,(H,29,30)(H,26,28,31)
• InChIKey: ZVPDILXMFQQDTB-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145485784) is 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCCCCCc1ccccc1NCc1nc(C(=O)Nc2nc(CC(=O)O)cs2)cs1.

What is the InChIKey of 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is ZVPDILXMFQQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-2-3-4-5-6-7-10-17-11-8-9-12-19(17)25-14-21-27-20(16-32-21)23(31)28-24-26-18(15-33-24)13-22(29)30/h8-9,11-12,15-16,25H,2-7,10,13-14H2,1H3,(H,29,30)(H,26,28,31).

What are the key properties of 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 486.66 g/mol, XLogP of 5.99, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145485784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).