(E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H30Cl2N2O5S — CID 23119293

About (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119293) has the molecular formula C28H30Cl2N2O5S and a molecular weight of 577.53 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119293
• Molecular Formula: C28H30Cl2N2O5S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.13
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCCOc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
• InChI: InChI=1S/C28H30Cl2N2O5S/c1-4-5-6-7-8-12-37-24-11-9-10-19(25(24)36-3)23-16-38-28(31-23)32-26(33)18-14-21(29)20(22(30)15-18)13-17(2)27(34)35/h9-11,13-16H,4-8,12H2,1-3H3,(H,34,35)(H,31,32,33)/b17-13+
• InChIKey: ODMAQLPHEBXKLJ-GHRIWEEISA-N
• XLogP: 8.21
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	8.21
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 (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119293) is (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCCOc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC.

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

The InChIKey is ODMAQLPHEBXKLJ-GHRIWEEISA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S/c1-4-5-6-7-8-12-37-24-11-9-10-19(25(24)36-3)23-16-38-28(31-23)32-26(33)18-14-21(29)20(22(30)15-18)13-17(2)27(34)35/h9-11,13-16H,4-8,12H2,1-3H3,(H,34,35)(H,31,32,33)/b17-13+.

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

(E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 577.53 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).