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

C18H19N3OS — CID 154792069

IUPAC(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S1
InChIInChI=1S/C18H19N3OS/c1-10-5-6-15(7-11(10)2)21-12(3)8-14(13(21)4)9-16-17(22)20-18(19)23-16/h5-9H,1-4H3,(H2,19,20,22)/b16-9-
InChIKeyZTENVIGVKMPGIM-SXGWCWSVSA-N
MW325.44 g/mol
LogP3.85
Rot. Bonds2

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

(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792069) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792069
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S1
InChIInChI=1S/C18H19N3OS/c1-10-5-6-15(7-11(10)2)21-12(3)8-14(13(21)4)9-16-17(22)20-18(19)23-16/h5-9H,1-4H3,(H2,19,20,22)/b16-9-
InChIKeyZTENVIGVKMPGIM-SXGWCWSVSA-N
XLogP3.85
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128434
(5Z)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792494
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792520
(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 154792609
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586
(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137064935
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642516
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364091
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2883718
(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137107619
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792069) is (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S1.
What is the InChIKey of (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is ZTENVIGVKMPGIM-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-10-5-6-15(7-11(10)2)21-12(3)8-14(13(21)4)9-16-17(22)20-18(19)23-16/h5-9H,1-4H3,(H2,19,20,22)/b16-9-.
What are the key properties of (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).