3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C27H28Cl2N2O5S — CID 74018428

About 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018428) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018428
• Molecular Formula: C27H28Cl2N2O5S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.11
• IUPAC Name: 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCOCCCc1cccc(-c2nc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)sc2OC)c1
• InChI: InChI=1S/C27H28Cl2N2O5S/c1-4-10-36-11-6-8-17-7-5-9-18(13-17)23-26(35-3)37-27(30-23)31-24(32)19-14-21(28)20(22(29)15-19)12-16(2)25(33)34/h5,7,9,12-15H,4,6,8,10-11H2,1-3H3,(H,33,34)(H,30,31,32)
• InChIKey: WGIPZLBQQMGSQY-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018428) is 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCOCCCc1cccc(-c2nc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)sc2OC)c1.

What is the InChIKey of 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is WGIPZLBQQMGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c1-4-10-36-11-6-8-17-7-5-9-18(13-17)23-26(35-3)37-27(30-23)31-24(32)19-14-21(28)20(22(29)15-19)12-16(2)25(33)34/h5,7,9,12-15H,4,6,8,10-11H2,1-3H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 563.50 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[5-methoxy-4-[3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).