5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C20H17N3O5S-2 — CID 7326424

IUPAC5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESC/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1C
InChIInChI=1S/C20H19N3O5S/c1-10-5-12(9-16-17(24)22(4)20(21-3)29-16)11(2)23(10)15-7-13(18(25)26)6-14(8-15)19(27)28/h5-9H,1-4H3,(H,25,26)(H,27,28)/p-2/b16-9+,21-20-
InChIKeyCRQNNMHKXZCYER-SEOIAPGZSA-L
MW411.44 g/mol
LogP0.35
Rot. Bonds4

About 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 7326424) has the molecular formula C20H17N3O5S-2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID7326424
Molecular FormulaC20H17N3O5S-2
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESC/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1C
InChIInChI=1S/C20H19N3O5S/c1-10-5-12(9-16-17(24)22(4)20(21-3)29-16)11(2)23(10)15-7-13(18(25)26)6-14(8-15)19(27)28/h5-9H,1-4H3,(H,25,26)(H,27,28)/p-2/b16-9+,21-20-
InChIKeyCRQNNMHKXZCYER-SEOIAPGZSA-L
XLogP0.35
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 7326425
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2278798
methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4141361
3-[2,5-dimethyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 17186154
(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1364262
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 57397320
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4518931
(5Z)-5-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217040
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1347392
2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233136

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 7326424) is 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is C/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1C.
What is the InChIKey of 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is CRQNNMHKXZCYER-SEOIAPGZSA-L. The full InChI is InChI=1S/C20H19N3O5S/c1-10-5-12(9-16-17(24)22(4)20(21-3)29-16)11(2)23(10)15-7-13(18(25)26)6-14(8-15)19(27)28/h5-9H,1-4H3,(H,25,26)(H,27,28)/p-2/b16-9+,21-20-.
What are the key properties of 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 411.44 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-3-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).