(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C24H22ClN3OS — CID 135529623

IUPAC(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)c1
InChIInChI=1S/C24H22ClN3OS/c1-14-9-15(2)11-21(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-20-7-5-19(25)6-8-20/h5-13H,1-4H3,(H,26,27,29)/b22-13-
InChIKeyWVSGKKHBDQIDEU-XKZIYDEJSA-N
MW435.98 g/mol
LogP6.26
Rot. Bonds3

About (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135529623) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135529623
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)c1
InChIInChI=1S/C24H22ClN3OS/c1-14-9-15(2)11-21(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-20-7-5-19(25)6-8-20/h5-13H,1-4H3,(H,26,27,29)/b22-13-
InChIKeyWVSGKKHBDQIDEU-XKZIYDEJSA-N
XLogP6.26
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 135529623) is (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)c1.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WVSGKKHBDQIDEU-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-14-9-15(2)11-21(10-14)28-16(3)12-18(17(28)4)13-22-23(29)27-24(30-22)26-20-7-5-19(25)6-8-20/h5-13H,1-4H3,(H,26,27,29)/b22-13-.
What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 435.98 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135529623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).