3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid

C15H12N2O4S — CID 59122793

IUPAC3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2\SC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H12N2O4S/c18-13(19)5-6-17-8-9(10-3-1-2-4-11(10)17)7-12-14(20)16-15(21)22-12/h1-4,7-8H,5-6H2,(H,18,19)(H,16,20,21)/b12-7-
InChIKeyKMRHTTIIGJDFJC-GHXNOFRVSA-N
MW316.34 g/mol
LogP2.44
Rot. Bonds4

About 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid

3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid (PubChem CID 59122793) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid
PubChem CID59122793
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2\SC(=O)NC2=O)c2ccccc21
InChIInChI=1S/C15H12N2O4S/c18-13(19)5-6-17-8-9(10-3-1-2-4-11(10)17)7-12-14(20)16-15(21)22-12/h1-4,7-8H,5-6H2,(H,18,19)(H,16,20,21)/b12-7-
InChIKeyKMRHTTIIGJDFJC-GHXNOFRVSA-N
XLogP2.44
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142654
5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473983
N-[(4-chlorophenyl)methyl]-2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 57489786
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
CID 146160796
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473968
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973399
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 71951950
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126107275
5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid
CID 87217229

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid (CID 59122793) is 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=C2\SC(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid?
The InChIKey is KMRHTTIIGJDFJC-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-13(19)5-6-17-8-9(10-3-1-2-4-11(10)17)7-12-14(20)16-15(21)22-12/h1-4,7-8H,5-6H2,(H,18,19)(H,16,20,21)/b12-7-.
What are the key properties of 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid?
3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 59122793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).