2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C20H14N2O5S — CID 18836777

IUPAC2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1cccc(N2C(=O)S/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)C2=O)c1
InChIInChI=1S/C20H14N2O5S/c1-11-5-4-6-12(9-11)22-19(26)17(28-20(22)27)16-13-7-2-3-8-14(13)21(18(16)25)10-15(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-16-
InChIKeySMKZEKMVZHFURK-MSUUIHNZSA-N
MW394.41 g/mol
LogP3.04
Rot. Bonds3

About 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 18836777) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID18836777
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESCc1cccc(N2C(=O)S/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)C2=O)c1
InChIInChI=1S/C20H14N2O5S/c1-11-5-4-6-12(9-11)22-19(26)17(28-20(22)27)16-13-7-2-3-8-14(13)21(18(16)25)10-15(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-16-
InChIKeySMKZEKMVZHFURK-MSUUIHNZSA-N
XLogP3.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 18836777) is 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is Cc1cccc(N2C(=O)S/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)C2=O)c1.
What is the InChIKey of 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is SMKZEKMVZHFURK-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-11-5-4-6-12(9-11)22-19(26)17(28-20(22)27)16-13-7-2-3-8-14(13)21(18(16)25)10-15(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-16-.
What are the key properties of 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 394.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 18836777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).