4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

C18H16N2O4S — CID 124650120

IUPAC4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCC(C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11(2)20-16(21)15(25-18(20)24)10-14-4-3-9-19(14)13-7-5-12(6-8-13)17(22)23/h3-11H,1-2H3,(H,22,23)/b15-10+
InChIKeyJEGHAYVGCWNPBG-XNTDXEJSSA-N
MW356.40 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 124650120) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID124650120
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCC(C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11(2)20-16(21)15(25-18(20)24)10-14-4-3-9-19(14)13-7-5-12(6-8-13)17(22)23/h3-11H,1-2H3,(H,22,23)/b15-10+
InChIKeyJEGHAYVGCWNPBG-XNTDXEJSSA-N
XLogP3.62
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-[(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509627
ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2301358
4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126232454
2-[(5E)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6520390
(5E)-5-[(1-ethylpyrrol-2-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029691
methyl 2-[(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837005
3-[2-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 7319926
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2162019
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
4-[[2,6-dibromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126024016
tert-butyl 2-[5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3985477
4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126061846

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 124650120) is 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is CC(C)N1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is JEGHAYVGCWNPBG-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11(2)20-16(21)15(25-18(20)24)10-14-4-3-9-19(14)13-7-5-12(6-8-13)17(22)23/h3-11H,1-2H3,(H,22,23)/b15-10+.
What are the key properties of 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124650120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).