1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C34H35ClN2O6S — CID 3521268

About 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3521268) has the molecular formula C34H35ClN2O6S and a molecular weight of 635.18 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3521268
• Molecular Formula: C34H35ClN2O6S
• Molecular Weight: 635.18 g/mol
• Exact Mass: 634.19
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C34H35ClN2O6S/c1-5-16-42-24-11-7-21(8-12-24)31(38)29-30(22-9-14-26(27(18-22)41-6-2)43-17-15-20(3)4)37(33(40)32(29)39)34-36-25-13-10-23(35)19-28(25)44-34/h7-14,18-20,30,38H,5-6,15-17H2,1-4H3
• InChIKey: DCKPVIDOGOSWNA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.18
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3521268) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccc(OCCC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is DCKPVIDOGOSWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O6S/c1-5-16-42-24-11-7-21(8-12-24)31(38)29-30(22-9-14-26(27(18-22)41-6-2)43-17-15-20(3)4)37(33(40)32(29)39)34-36-25-13-10-23(35)19-28(25)44-34/h7-14,18-20,30,38H,5-6,15-17H2,1-4H3.

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 635.18 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3521268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).