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

C20H23N3OS — CID 171128434

IUPAC5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(=Cc2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1
InChIInChI=1S/C20H23N3OS/c1-12-10-14(11-17-18(24)22-19(21)25-17)13(2)23(12)16-8-6-15(7-9-16)20(3,4)5/h6-11H,1-5H3,(H2,21,22,24)
InChIKeyPCAQESRXUODHNF-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.53
Rot. Bonds2

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

5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128434) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128434
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)C(=Cc2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1
InChIInChI=1S/C20H23N3OS/c1-12-10-14(11-17-18(24)22-19(21)25-17)13(2)23(12)16-8-6-15(7-9-16)20(3,4)5/h6-11H,1-5H3,(H2,21,22,24)
InChIKeyPCAQESRXUODHNF-UHFFFAOYSA-N
XLogP4.53
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.53
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

(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792069
(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
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 921631
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137107566
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
(2Z,4S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343112
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2883718
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364091
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128434) is 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)C(=Cc2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)S1.
What is the InChIKey of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is PCAQESRXUODHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-12-10-14(11-17-18(24)22-19(21)25-17)13(2)23(12)16-8-6-15(7-9-16)20(3,4)5/h6-11H,1-5H3,(H2,21,22,24).
What are the key properties of 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 353.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).