(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C28H29Cl2FN2O5S — CID 87681707

About (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 87681707) has the molecular formula C28H29Cl2FN2O5S and a molecular weight of 595.52 g/mol. Its IUPAC name is (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 87681707
• Molecular Formula: C28H29Cl2FN2O5S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.12
• IUPAC Name: (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCCCCCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\OC)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C28H29Cl2FN2O5S/c1-3-4-5-6-7-11-38-15-17-9-8-10-19(25(17)31)23-16-39-28(32-23)33-26(34)18-12-21(29)20(22(30)13-18)14-24(37-2)27(35)36/h8-10,12-14,16H,3-7,11,15H2,1-2H3,(H,35,36)(H,32,33,34)/b24-14-
• InChIKey: CIDNYXULKUXVQS-OYKKKHCWSA-N
• XLogP: 8.07
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 87681707) is (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CCCCCCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\OC)C(=O)O)c(Cl)c3)n2)c1F.

What is the InChIKey of (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is CIDNYXULKUXVQS-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O5S/c1-3-4-5-6-7-11-38-15-17-9-8-10-19(25(17)31)23-16-39-28(32-23)33-26(34)18-12-21(29)20(22(30)13-18)14-24(37-2)27(35)36/h8-10,12-14,16H,3-7,11,15H2,1-2H3,(H,35,36)(H,32,33,34)/b24-14-.

What are the key properties of (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 595.52 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 87681707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).