(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C29H25N3OS — CID 136689327

IUPAC(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1
InChIInChI=1S/C29H25N3OS/c1-19-9-13-25(14-10-19)30-29-31-28(33)27(34-29)18-24-17-20(2)32(21(24)3)26-15-11-23(12-16-26)22-7-5-4-6-8-22/h4-18H,1-3H3,(H,30,31,33)/b27-18-
InChIKeyNVOROSQLQBNSMC-IMRQLAEWSA-N
MW463.61 g/mol
LogP6.96
Rot. Bonds4

About (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136689327) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID136689327
Molecular FormulaC29H25N3OS
Molecular Weight463.61 g/mol
Exact Mass463.17
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1
InChIInChI=1S/C29H25N3OS/c1-19-9-13-25(14-10-19)30-29-31-28(33)27(34-29)18-24-17-20(2)32(21(24)3)26-15-11-23(12-16-26)22-7-5-4-6-8-22/h4-18H,1-3H3,(H,30,31,33)/b27-18-
InChIKeyNVOROSQLQBNSMC-IMRQLAEWSA-N
XLogP6.96
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 56.96
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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Related Compounds

(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137064981
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
ethyl 4-[2,5-dimethyl-3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 135592423
(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137069615
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080065
(5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137121102
(5Z)-2-(4-ethoxyphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034693
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034452
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 136689327) is (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)S2)cc1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NVOROSQLQBNSMC-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-19-9-13-25(14-10-19)30-29-31-28(33)27(34-29)18-24-17-20(2)32(21(24)3)26-15-11-23(12-16-26)22-7-5-4-6-8-22/h4-18H,1-3H3,(H,30,31,33)/b27-18-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 463.61 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136689327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).