methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C29H27N3O6S — CID 3990345

IUPACmethyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H27N3O6S/c1-4-32-27(34)25(39-29(32)31-22-13-11-20(12-14-22)28(35)37-3)17-19-10-15-23(24(16-19)36-2)38-18-26(33)30-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,30,33)/b25-17?,31-29-
InChIKeyQTEZBCZVPHXKHL-ZNGVUPGDSA-N
MW545.62 g/mol
LogP5.12
Rot. Bonds9

About methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3990345) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID3990345
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Namemethyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H27N3O6S/c1-4-32-27(34)25(39-29(32)31-22-13-11-20(12-14-22)28(35)37-3)17-19-10-15-23(24(16-19)36-2)38-18-26(33)30-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,30,33)/b25-17?,31-29-
InChIKeyQTEZBCZVPHXKHL-ZNGVUPGDSA-N
XLogP5.12
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126252233
2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126237698
4-[[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126068880
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231709
4-[[3-ethyl-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764971
2-[2-methoxy-4-[(Z)-[3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 98619248
2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 2912391
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 1329908
methyl 4-[[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4013289
methyl 4-[[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6088066
2-[4-[(Z)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126228722

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3990345) is methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is QTEZBCZVPHXKHL-ZNGVUPGDSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-4-32-27(34)25(39-29(32)31-22-13-11-20(12-14-22)28(35)37-3)17-19-10-15-23(24(16-19)36-2)38-18-26(33)30-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,30,33)/b25-17?,31-29-.
What are the key properties of methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 545.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3990345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).