(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H16ClN3O2S — CID 155569623

IUPAC(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C24H16ClN3O2S/c25-18-11-7-16(8-12-18)14-28-20-4-2-1-3-19(20)26-22(28)17-9-5-15(6-10-17)13-21-23(29)27-24(30)31-21/h1-13H,14H2,(H,27,29,30)/b21-13-
InChIKeyLRBVOQKEZQPBGV-BKUYFWCQSA-N
MW445.93 g/mol
LogP5.73
Rot. Bonds4

About (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 155569623) has the molecular formula C24H16ClN3O2S and a molecular weight of 445.93 g/mol. Its IUPAC name is (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID155569623
Molecular FormulaC24H16ClN3O2S
Molecular Weight445.93 g/mol
Exact Mass445.07
IUPAC Name(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C24H16ClN3O2S/c25-18-11-7-16(8-12-18)14-28-20-4-2-1-3-19(20)26-22(28)17-9-5-15(6-10-17)13-21-23(29)27-24(30)31-21/h1-13H,14H2,(H,27,29,30)/b21-13-
InChIKeyLRBVOQKEZQPBGV-BKUYFWCQSA-N
XLogP5.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.73
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 (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 155569623) is (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(-c3nc4ccccc4n3Cc3ccc(Cl)cc3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LRBVOQKEZQPBGV-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16ClN3O2S/c25-18-11-7-16(8-12-18)14-28-20-4-2-1-3-19(20)26-22(28)17-9-5-15(6-10-17)13-21-23(29)27-24(30)31-21/h1-13H,14H2,(H,27,29,30)/b21-13-.
What are the key properties of (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.93 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 155569623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).