3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide

C28H28Cl3FN4O3S2 — CID 134342801

About 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide

3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide (PubChem CID 134342801) has the molecular formula C28H28Cl3FN4O3S2 and a molecular weight of 658.05 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide
• PubChem CID: 134342801
• Molecular Formula: C28H28Cl3FN4O3S2
• Molecular Weight: 658.05 g/mol
• Exact Mass: 656.07
• IUPAC Name: 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide
• SMILES: C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5CC(F)C5)C4C3)s2)cc1Cl)C(O)O
• InChI: InChI=1S/C28H28Cl3FN4O3S2/c1-13(27(38)39)4-19-20(30)5-15(6-21(19)31)25(37)34-28-33-24(23-7-16(29)12-40-23)26(41-28)35-10-14-2-3-36(22(14)11-35)18-8-17(32)9-18/h4-7,12,14,17-18,22,27,38-39H,2-3,8-11H2,1H3,(H,33,34,37)/b13-4+
• InChIKey: YGVZFDLJXDEWAS-YIXHJXPBSA-N
• XLogP: 6.81
• TPSA: 88.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.05
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide?

The IUPAC name of 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide (CID 134342801) is 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide.

What is the SMILES notation for 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide?

The canonical SMILES for 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CC4CCN(C5CC(F)C5)C4C3)s2)cc1Cl)C(O)O.

What is the InChIKey of 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide?

The InChIKey is YGVZFDLJXDEWAS-YIXHJXPBSA-N. The full InChI is InChI=1S/C28H28Cl3FN4O3S2/c1-13(27(38)39)4-19-20(30)5-15(6-21(19)31)25(37)34-28-33-24(23-7-16(29)12-40-23)26(41-28)35-10-14-2-3-36(22(14)11-35)18-8-17(32)9-18/h4-7,12,14,17-18,22,27,38-39H,2-3,8-11H2,1H3,(H,33,34,37)/b13-4+.

What are the key properties of 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide?

3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide has a molecular weight of 658.05 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide is sourced from PubChem (CID 134342801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).