3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H21N3O3S — CID 126074659

IUPAC3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C23H21N3O3S/c1-4-26-21(27)20(13-18-14(2)25(3)19-11-6-5-10-17(18)19)30-23(26)24-16-9-7-8-15(12-16)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)/b20-13+,24-23-
InChIKeyLCHJVHBWBWCOSC-PGBYLALNSA-N
MW419.51 g/mol
LogP4.81
Rot. Bonds4

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

3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126074659) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126074659
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C23H21N3O3S/c1-4-26-21(27)20(13-18-14(2)25(3)19-11-6-5-10-17(18)19)30-23(26)24-16-9-7-8-15(12-16)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)/b20-13+,24-23-
InChIKeyLCHJVHBWBWCOSC-PGBYLALNSA-N
XLogP4.81
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
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

3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71819439
3-[[(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126068653
3-[[(5E)-5-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067788
3-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207798
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772109
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
4-[[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208643
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
3-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3569605

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126074659) is 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is LCHJVHBWBWCOSC-PGBYLALNSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-4-26-21(27)20(13-18-14(2)25(3)19-11-6-5-10-17(18)19)30-23(26)24-16-9-7-8-15(12-16)22(28)29/h5-13H,4H2,1-3H3,(H,28,29)/b20-13+,24-23-.
What are the key properties of 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 419.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).