5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H19Cl2N3O2S — CID 73176419

IUPAC5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2nc(-c3ccc(C=C4SC(=O)NC4=O)cc3)n(Cc3ccc(Cl)c(Cl)c3)c2cc1C
InChIInChI=1S/C26H19Cl2N3O2S/c1-14-9-21-22(10-15(14)2)31(13-17-5-8-19(27)20(28)11-17)24(29-21)18-6-3-16(4-7-18)12-23-25(32)30-26(33)34-23/h3-12H,13H2,1-2H3,(H,30,32,33)
InChIKeyMISRFAYBVVTJKV-UHFFFAOYSA-N
MW508.43 g/mol
LogP7.00
Rot. Bonds4

About 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73176419) has the molecular formula C26H19Cl2N3O2S and a molecular weight of 508.43 g/mol. Its IUPAC name is 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73176419
Molecular FormulaC26H19Cl2N3O2S
Molecular Weight508.43 g/mol
Exact Mass507.06
IUPAC Name5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2nc(-c3ccc(C=C4SC(=O)NC4=O)cc3)n(Cc3ccc(Cl)c(Cl)c3)c2cc1C
InChIInChI=1S/C26H19Cl2N3O2S/c1-14-9-21-22(10-15(14)2)31(13-17-5-8-19(27)20(28)11-17)24(29-21)18-6-3-16(4-7-18)12-23-25(32)30-26(33)34-23/h3-12H,13H2,1-2H3,(H,30,32,33)
InChIKeyMISRFAYBVVTJKV-UHFFFAOYSA-N
XLogP7.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73176419) is 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2nc(-c3ccc(C=C4SC(=O)NC4=O)cc3)n(Cc3ccc(Cl)c(Cl)c3)c2cc1C.
What is the InChIKey of 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MISRFAYBVVTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2S/c1-14-9-21-22(10-15(14)2)31(13-17-5-8-19(27)20(28)11-17)24(29-21)18-6-3-16(4-7-18)12-23-25(32)30-26(33)34-23/h3-12H,13H2,1-2H3,(H,30,32,33).
What are the key properties of 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.43 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73176419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).