(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H19ClN2O3S — CID 126149627

IUPAC(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCn1c(C)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c1C
InChIInChI=1S/C19H19ClN2O3S/c1-12-10-14(13(2)21(12)8-9-25-3)11-17-18(23)22(19(24)26-17)16-7-5-4-6-15(16)20/h4-7,10-11H,8-9H2,1-3H3/b17-11-
InChIKeyLVJDBWJJHJZISU-BOPFTXTBSA-N
MW390.89 g/mol
LogP4.65
Rot. Bonds5

About (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126149627) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126149627
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCn1c(C)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c1C
InChIInChI=1S/C19H19ClN2O3S/c1-12-10-14(13(2)21(12)8-9-25-3)11-17-18(23)22(19(24)26-17)16-7-5-4-6-15(16)20/h4-7,10-11H,8-9H2,1-3H3/b17-11-
InChIKeyLVJDBWJJHJZISU-BOPFTXTBSA-N
XLogP4.65
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126072656
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 71952088
ethyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642768
3-(2-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928416
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 7559354
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3899260
(5Z)-3-(2-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126063219
(5Z)-5-benzylidene-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126059113
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126059386
(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063558
(5Z)-3-(2-chlorophenyl)-5-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126132416
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151728

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126149627) is (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COCCn1c(C)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c1C.
What is the InChIKey of (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LVJDBWJJHJZISU-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-12-10-14(13(2)21(12)8-9-25-3)11-17-18(23)22(19(24)26-17)16-7-5-4-6-15(16)20/h4-7,10-11H,8-9H2,1-3H3/b17-11-.
What are the key properties of (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 390.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).