(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H18N2O3S — CID 50855770

IUPAC(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CC(C)N1C(=O)S/C(=C/c2ccn(-c3ccc(OC)cc3)c2)C1=O
InChIInChI=1S/C19H18N2O3S/c1-4-13(2)21-18(22)17(25-19(21)23)11-14-9-10-20(12-14)15-5-7-16(24-3)8-6-15/h4-13H,1H2,2-3H3/b17-11+
InChIKeyAYOQEXWDCOIWTR-GZTJUZNOSA-N
MW354.43 g/mol
LogP4.10
Rot. Bonds5

About (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50855770) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50855770
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CC(C)N1C(=O)S/C(=C/c2ccn(-c3ccc(OC)cc3)c2)C1=O
InChIInChI=1S/C19H18N2O3S/c1-4-13(2)21-18(22)17(25-19(21)23)11-14-9-10-20(12-14)15-5-7-16(24-3)8-6-15/h4-13H,1H2,2-3H3/b17-11+
InChIKeyAYOQEXWDCOIWTR-GZTJUZNOSA-N
XLogP4.10
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5Z)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 50855016
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855810
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50855722
(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837372
2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
CID 50855335
(5Z)-3-[(2S)-but-3-en-2-yl]-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126070380
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217318
2-[4-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861923
(5E)-3-[(2S)-butan-2-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019966
(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50856896
(5Z)-3-(4-methoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837419

Frequently Asked Questions

What is the IUPAC name of (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 50855770) is (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is C=CC(C)N1C(=O)S/C(=C/c2ccn(-c3ccc(OC)cc3)c2)C1=O.
What is the InChIKey of (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYOQEXWDCOIWTR-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-4-13(2)21-18(22)17(25-19(21)23)11-14-9-10-20(12-14)15-5-7-16(24-3)8-6-15/h4-13H,1H2,2-3H3/b17-11+.
What are the key properties of (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 354.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-but-3-en-2-yl-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50855770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).