(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C21H17N3OS — CID 154792609

IUPAC(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2-c2ccccc2)S1
InChIInChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+
InChIKeyAQOLQTOWQIGNPV-QGOAFFKASA-N
MW359.45 g/mol
LogP4.59
Rot. Bonds3

About (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 154792609) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID154792609
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2-c2ccccc2)S1
InChIInChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+
InChIKeyAQOLQTOWQIGNPV-QGOAFFKASA-N
XLogP4.59
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357210
(5Z)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792494
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128434
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792520
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108014
(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792069
(5E)-2-amino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 30851642
2-imino-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 171128182
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586
5-[(2-methyl-1,5-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2898053
(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376612

Frequently Asked Questions

What is the IUPAC name of (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 154792609) is (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2-c2ccccc2)S1.
What is the InChIKey of (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AQOLQTOWQIGNPV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14-12-16(13-18-20(25)23-21(22)26-18)19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25)/b18-13+.
What are the key properties of (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).