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

C28H30Cl2N2O5S — CID 23119515

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

(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119515) 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-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119515
• Molecular Formula: C28H30Cl2N2O5S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.13
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1c(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)cccc1C(CCC(C)C)OC
• InChI: InChI=1S/C28H30Cl2N2O5S/c1-15(2)9-10-24(36-4)19-8-6-7-18(25(19)37-5)23-14-38-28(31-23)32-26(33)17-12-21(29)20(22(30)13-17)11-16(3)27(34)35/h6-8,11-15,24H,9-10H2,1-5H3,(H,34,35)(H,31,32,33)/b16-11+
• InChIKey: SLAKKRJTAPIKKQ-LFIBNONCSA-N
• XLogP: 7.99
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119515) is (E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-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-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1c(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)cccc1C(CCC(C)C)OC.

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

The InChIKey is SLAKKRJTAPIKKQ-LFIBNONCSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S/c1-15(2)9-10-24(36-4)19-8-6-7-18(25(19)37-5)23-14-38-28(31-23)32-26(33)17-12-21(29)20(22(30)13-17)11-16(3)27(34)35/h6-8,11-15,24H,9-10H2,1-5H3,(H,34,35)(H,31,32,33)/b16-11+.

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

(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 577.53 g/mol, XLogP of 7.99, 11 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-[2-methoxy-3-(1-methoxy-4-methylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).