2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 158820992) has the molecular formula C84H64N8O20S4 and a molecular weight of 1633.74 g/mol. Its IUPAC name is 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID	158820992
Molecular Formula	C84H64N8O20S4
Molecular Weight	1633.74 g/mol
Exact Mass	1632.31
IUPAC Name	2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILES	Cc1ccc(CN2C(=O)/C(=C3\SC(=O)N(CC(=O)O)C3=O)c3ccccc32)cc1.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCCc3ccccc3)c3ccccc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCc3ccccc3)c3ccccc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)C1=O
InChI	InChI=1S/C22H18N2O5S.2C21H16N2O5S.C20H14N2O5S/c25-17(26)13-24-21(28)19(30-22(24)29)18-15-10-4-5-11-16(15)23(20(18)27)12-6-9-14-7-2-1-3-8-14;1-12-6-8-13(9-7-12)10-22-15-5-3-2-4-14(15)17(19(22)26)18-20(27)23(11-16(24)25)21(28)29-18;24-16(25)12-23-20(27)18(29-21(23)28)17-14-8-4-5-9-15(14)22(19(17)26)11-10-13-6-2-1-3-7-13;23-15(24)11-22-19(26)17(28-20(22)27)16-13-8-4-5-9-14(13)21(18(16)25)10-12-6-2-1-3-7-12/h1-5,7-8,10-11H,6,9,12-13H2,(H,25,26);2-9H,10-11H2,1H3,(H,24,25);1-9H,10-12H2,(H,24,25);1-9H,10-11H2,(H,23,24)/b19-18-;2*18-17-;17-16-
InChIKey	IVWHXSYQYPNPJH-JOLPQROLSA-N
XLogP	11.68
TPSA	379.96 Å²
H-Bond Donors	4
H-Bond Acceptors	20
Rotatable Bonds	19
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.74
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 158820992) is 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(CN2C(=O)/C(=C3\SC(=O)N(CC(=O)O)C3=O)c3ccccc32)cc1.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCCc3ccccc3)c3ccccc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCc3ccccc3)c3ccccc32)C1=O.O=C(O)CN1C(=O)S/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)C1=O.

What is the InChIKey of 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is IVWHXSYQYPNPJH-JOLPQROLSA-N. The full InChI is InChI=1S/C22H18N2O5S.2C21H16N2O5S.C20H14N2O5S/c25-17(26)13-24-21(28)19(30-22(24)29)18-15-10-4-5-11-16(15)23(20(18)27)12-6-9-14-7-2-1-3-8-14;1-12-6-8-13(9-7-12)10-22-15-5-3-2-4-14(15)17(19(22)26)18-20(27)23(11-16(24)25)21(28)29-18;24-16(25)12-23-20(27)18(29-21(23)28)17-14-8-4-5-9-15(14)22(19(17)26)11-10-13-6-2-1-3-7-13;23-15(24)11-22-19(26)17(28-20(22)27)16-13-8-4-5-9-14(13)21(18(16)25)10-12-6-2-1-3-7-12/h1-5,7-8,10-11H,6,9,12-13H2,(H,25,26);2-9H,10-11H2,1H3,(H,24,25);1-9H,10-12H2,(H,24,25);1-9H,10-11H2,(H,23,24)/b19-18-;2*18-17-;17-16-.

What are the key properties of 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

Where does this data come from?

All data for 2-[(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(2-phenylethyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(3-phenylpropyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid;2-[(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 158820992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).