methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H25N3O5S — CID 5149042

IUPACmethyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1
InChIInChI=1S/C23H25N3O5S/c1-4-26-21(28)19(14-20(27)24-17-7-6-8-18(13-17)31-5-2)32-23(26)25-16-11-9-15(10-12-16)22(29)30-3/h6-13,19H,4-5,14H2,1-3H3,(H,24,27)/b25-23-
InChIKeyNLYMVYPJXGGNOT-BZZOAKBMSA-N
MW455.54 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5149042) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID5149042
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1
InChIInChI=1S/C23H25N3O5S/c1-4-26-21(28)19(14-20(27)24-17-7-6-8-18(13-17)31-5-2)32-23(26)25-16-11-9-15(10-12-16)22(29)30-3/h6-13,19H,4-5,14H2,1-3H3,(H,24,27)/b25-23-
InChIKeyNLYMVYPJXGGNOT-BZZOAKBMSA-N
XLogP3.85
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4026125
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3941970
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527
2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide
CID 98307888
N-(3-ethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28718014
N-(3-chlorophenyl)-2-[(5R)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 40647344
2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1217933
2-[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 21368848
2-[(5R)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 25408145
2-[(5S)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41244800
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5149042) is methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)c1.
What is the InChIKey of methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is NLYMVYPJXGGNOT-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-26-21(28)19(14-20(27)24-17-7-6-8-18(13-17)31-5-2)32-23(26)25-16-11-9-15(10-12-16)22(29)30-3/h6-13,19H,4-5,14H2,1-3H3,(H,24,27)/b25-23-.
What are the key properties of methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5149042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).