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

C29H32Cl2N2O5S — CID 59544877

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

(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 59544877) has the molecular formula C29H32Cl2N2O5S and a molecular weight of 591.56 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-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-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 59544877
• Molecular Formula: C29H32Cl2N2O5S
• Molecular Weight: 591.56 g/mol
• Exact Mass: 590.14
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCO[C@H](c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC)C(C)(C)C
• InChI: InChI=1S/C29H32Cl2N2O5S/c1-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)37-6)23-15-39-28(32-23)33-26(34)17-13-21(30)20(22(31)14-17)12-16(2)27(35)36/h8-10,12-15,25H,7,11H2,1-6H3,(H,35,36)(H,32,33,34)/b16-12+/t25-/m1/s1
• InChIKey: BBEZGQPYGPBSLA-IMYWFDTISA-N
• XLogP: 8.38
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	8.38
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-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-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-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 59544877) is (E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-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-[(1S)-2,2-dimethyl-1-propoxypropyl]-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-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCO[C@H](c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC)C(C)(C)C.

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

The InChIKey is BBEZGQPYGPBSLA-IMYWFDTISA-N. The full InChI is InChI=1S/C29H32Cl2N2O5S/c1-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)37-6)23-15-39-28(32-23)33-26(34)17-13-21(30)20(22(31)14-17)12-16(2)27(35)36/h8-10,12-15,25H,7,11H2,1-6H3,(H,35,36)(H,32,33,34)/b16-12+/t25-/m1/s1.

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

(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 591.56 g/mol, XLogP of 8.38, 10 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-[(1S)-2,2-dimethyl-1-propoxypropyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59544877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).