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

C21H17N3O3S — CID 135417104

IUPAC3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)c2ccccc2n1C
InChIInChI=1S/C21H17N3O3S/c1-12-16(15-8-3-4-9-17(15)24(12)2)11-18-19(25)23-21(28-18)22-14-7-5-6-13(10-14)20(26)27/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-11-
InChIKeyYKDKUEYPRKOCJT-WQRHYEAKSA-N
MW391.45 g/mol
LogP4.08
Rot. Bonds3

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

3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135417104) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135417104
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)c2ccccc2n1C
InChIInChI=1S/C21H17N3O3S/c1-12-16(15-8-3-4-9-17(15)24(12)2)11-18-19(25)23-21(28-18)22-14-7-5-6-13(10-14)20(26)27/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-11-
InChIKeyYKDKUEYPRKOCJT-WQRHYEAKSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135417104) is 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)NC2=O)c2ccccc2n1C.
What is the InChIKey of 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is YKDKUEYPRKOCJT-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-16(15-8-3-4-9-17(15)24(12)2)11-18-19(25)23-21(28-18)22-14-7-5-6-13(10-14)20(26)27/h3-11H,1-2H3,(H,26,27)(H,22,23,25)/b18-11-.
What are the key properties of 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(1,2-dimethylindol-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 3-[[(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135417104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).