tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H23N3O4S — CID 17046966

IUPACtert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C21H23N3O4S/c1-13-9-15(14(2)24(13)16-7-6-8-22-11-16)10-17-19(26)23(20(27)29-17)12-18(25)28-21(3,4)5/h6-11H,12H2,1-5H3/b17-10-
InChIKeyYATQTOPNMOSIPD-YVLHZVERSA-N
MW413.50 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 17046966) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID17046966
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C21H23N3O4S/c1-13-9-15(14(2)24(13)16-7-6-8-22-11-16)10-17-19(26)23(20(27)29-17)12-18(25)28-21(3,4)5/h6-11H,12H2,1-5H3/b17-10-
InChIKeyYATQTOPNMOSIPD-YVLHZVERSA-N
XLogP3.87
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490579
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320132
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2266777
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
ethyl 2-[(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050765
methyl 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490236
methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2927376
methyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2190468
methyl 2-[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4233646
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2927500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 17046966) is tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(C)n1-c1cccnc1.
What is the InChIKey of tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is YATQTOPNMOSIPD-YVLHZVERSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-9-15(14(2)24(13)16-7-6-8-22-11-16)10-17-19(26)23(20(27)29-17)12-18(25)28-21(3,4)5/h6-11H,12H2,1-5H3/b17-10-.
What are the key properties of tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 413.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 17046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).