4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid

C21H16N2O4S — CID 142911167

IUPAC4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(/C=C2\SC(=O)NC2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16N2O4S/c1-12-16(10-18-19(24)22-21(27)28-18)15-4-2-3-5-17(15)23(12)11-13-6-8-14(9-7-13)20(25)26/h2-10H,11H2,1H3,(H,25,26)(H,22,24,27)/b18-10-
InChIKeyLUMFFJKDWYTFJO-ZDLGFXPLSA-N
MW392.44 g/mol
LogP4.02
Rot. Bonds4

About 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid

4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid (PubChem CID 142911167) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid
PubChem CID142911167
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid
SMILESCc1c(/C=C2\SC(=O)NC2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16N2O4S/c1-12-16(10-18-19(24)22-21(27)28-18)15-4-2-3-5-17(15)23(12)11-13-6-8-14(9-7-13)20(25)26/h2-10H,11H2,1H3,(H,25,26)(H,22,24,27)/b18-10-
InChIKeyLUMFFJKDWYTFJO-ZDLGFXPLSA-N
XLogP4.02
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate
CID 59122795
(5Z)-5-[[1-[[4-(2-hydroxypropanoyl)phenyl]methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89318933
4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
CID 72616854
3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 57489716
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137101704
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136548
4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126413821
N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184532
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162517
(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118871
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162228

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid (CID 142911167) is 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid is Cc1c(/C=C2\SC(=O)NC2=O)c2ccccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid?
The InChIKey is LUMFFJKDWYTFJO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12-16(10-18-19(24)22-21(27)28-18)15-4-2-3-5-17(15)23(12)11-13-6-8-14(9-7-13)20(25)26/h2-10H,11H2,1H3,(H,25,26)(H,22,24,27)/b18-10-.
What are the key properties of 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid?
4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid has a molecular weight of 392.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 142911167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).