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

C20H15N3O3S — CID 135465749

IUPAC4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCn1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c2ccccc21
InChIInChI=1S/C20H15N3O3S/c1-23-11-13(15-4-2-3-5-16(15)23)10-17-18(24)22-20(27-17)21-14-8-6-12(7-9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,21,22,24)/b17-10-
InChIKeyVNVXGVRIPIUILP-YVLHZVERSA-N
MW377.43 g/mol
LogP3.77
Rot. Bonds3

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

4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135465749) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135465749
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCn1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c2ccccc21
InChIInChI=1S/C20H15N3O3S/c1-23-11-13(15-4-2-3-5-16(15)23)10-17-18(24)22-20(27-17)21-14-8-6-12(7-9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,21,22,24)/b17-10-
InChIKeyVNVXGVRIPIUILP-YVLHZVERSA-N
XLogP3.77
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.77
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

(5E)-2-(4-methoxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135766111
(5Z)-2-(3-hydroxyphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529570
5-[(1-methylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135491642
4-methyl-2-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948573
(2E,5Z)-5-[(1-methylindol-3-yl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 135956788
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444312
2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135521826
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135465749) is 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cn1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c2ccccc21.
What is the InChIKey of 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is VNVXGVRIPIUILP-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-23-11-13(15-4-2-3-5-16(15)23)10-17-18(24)22-20(27-17)21-14-8-6-12(7-9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,21,22,24)/b17-10-.
What are the key properties of 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135465749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).