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

C28H30Cl2N2O5S — CID 90704982

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

3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 90704982) has the molecular formula C28H30Cl2N2O5S and a molecular weight of 577.53 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 90704982
• Molecular Formula: C28H30Cl2N2O5S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.13
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-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
• InChI: InChI=1S/C28H30Cl2N2O5S/c1-6-10-37-24(15(2)3)19-9-7-8-18(25(19)36-5)23-14-38-28(31-23)32-26(33)17-12-21(29)20(22(30)13-17)11-16(4)27(34)35/h7-9,11-15,24H,6,10H2,1-5H3,(H,34,35)(H,31,32,33)/t24-/m0/s1
• InChIKey: CZAYPKBLWWRPHR-DEOSSOPVSA-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 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 90704982) is 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-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-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-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.

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

The InChIKey is CZAYPKBLWWRPHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5S/c1-6-10-37-24(15(2)3)19-9-7-8-18(25(19)36-5)23-14-38-28(31-23)32-26(33)17-12-21(29)20(22(30)13-17)11-16(4)27(34)35/h7-9,11-15,24H,6,10H2,1-5H3,(H,34,35)(H,31,32,33)/t24-/m0/s1.

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

3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]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 3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 90704982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).