ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate

C23H21N3O3S — CID 146160796

IUPACethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c2ccccc21
InChIInChI=1S/C23H21N3O3S/c1-2-29-21(27)12-13-26-15-16(18-10-6-7-11-19(18)26)14-20-22(28)25-23(30-20)24-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,24,25,28)/b20-14-
InChIKeyLBJPFKUSNTXVJU-ZHZULCJRSA-N
MW419.51 g/mol
LogP4.49
Rot. Bonds6

About ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate

ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate (PubChem CID 146160796) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
PubChem CID146160796
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Nameethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c2ccccc21
InChIInChI=1S/C23H21N3O3S/c1-2-29-21(27)12-13-26-15-16(18-10-6-7-11-19(18)26)14-20-22(28)25-23(30-20)24-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,24,25,28)/b20-14-
InChIKeyLBJPFKUSNTXVJU-ZHZULCJRSA-N
XLogP4.49
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 135423230
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
4-[[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135465749
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
methyl 2-[3-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 137107315
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
3-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 59122793
2-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 137079428
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate (CID 146160796) is ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate is CCOC(=O)CCn1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c2ccccc21.
What is the InChIKey of ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate?
The InChIKey is LBJPFKUSNTXVJU-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-21(27)12-13-26-15-16(18-10-6-7-11-19(18)26)14-20-22(28)25-23(30-20)24-17-8-4-3-5-9-17/h3-11,14-15H,2,12-13H2,1H3,(H,24,25,28)/b20-14-.
What are the key properties of ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate?
ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate has a molecular weight of 419.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanoate is sourced from PubChem (CID 146160796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).