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

C21H17N3O3S — CID 135948573

IUPAC4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1
InChIInChI=1S/C21H17N3O3S/c1-12-7-8-15(20(26)27)16(9-12)22-21-23-19(25)18(28-21)10-13-11-24(2)17-6-4-3-5-14(13)17/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-10-
InChIKeyXLXKVEBXKWPQOK-ZDLGFXPLSA-N
MW391.45 g/mol
LogP4.08
Rot. Bonds3

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

4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948573) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948573
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1
InChIInChI=1S/C21H17N3O3S/c1-12-7-8-15(20(26)27)16(9-12)22-21-23-19(25)18(28-21)10-13-11-24(2)17-6-4-3-5-14(13)17/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-10-
InChIKeyXLXKVEBXKWPQOK-ZDLGFXPLSA-N
XLogP4.08
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1-methylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135491642
4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135465749
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135521826
(5Z)-2-(3-hydroxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529570
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444312
(2E,5Z)-5-[(1-methylindol-3-yl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135956788
(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766111
ethyl 4-methyl-2-[(E)-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazole-5-carboxylate
CID 155550874
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
[2-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137166787
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 137107315

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948573) is 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1.
What is the InChIKey of 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is XLXKVEBXKWPQOK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-7-8-15(20(26)27)16(9-12)22-21-23-19(25)18(28-21)10-13-11-24(2)17-6-4-3-5-14(13)17/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-10-.
What are the key properties of 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).