2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C17H16N2O4S — CID 126148231

IUPAC2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)n1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-10(2)18-8-11(12-5-3-4-6-13(12)18)7-14-16(22)19(9-15(20)21)17(23)24-14/h3-8,10H,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyJSNXDNSRLHHWPN-VGOFMYFVSA-N
MW344.39 g/mol
LogP3.34
Rot. Bonds4

About 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126148231) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126148231
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)n1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S/c1-10(2)18-8-11(12-5-3-4-6-13(12)18)7-14-16(22)19(9-15(20)21)17(23)24-14/h3-8,10H,9H2,1-2H3,(H,20,21)/b14-7+
InChIKeyJSNXDNSRLHHWPN-VGOFMYFVSA-N
XLogP3.34
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.34
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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Related Compounds

(5Z)-5-[(1-propan-2-ylindol-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344914
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664810
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6086663
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1265471
3-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4209177
N-[(5E)-4-oxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498862
2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 21376997
(5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126221370
(5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126375170
(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675
2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126248908

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 126148231) is 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is CC(C)n1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc21.
What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JSNXDNSRLHHWPN-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-10(2)18-8-11(12-5-3-4-6-13(12)18)7-14-16(22)19(9-15(20)21)17(23)24-14/h3-8,10H,9H2,1-2H3,(H,20,21)/b14-7+.
What are the key properties of 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 344.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).