methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C22H17ClN2O7S — CID 126161829

IUPACmethyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)=O)cc3)C2=O)ccc1Cl
InChIInChI=1S/C22H17ClN2O7S/c1-12(26)32-15-6-3-13(4-7-15)9-18-20(28)25(22(30)33-18)11-19(27)24-14-5-8-17(23)16(10-14)21(29)31-2/h3-10H,11H2,1-2H3,(H,24,27)/b18-9+
InChIKeyLRPLZOXMJNHLSQ-GIJQJNRQSA-N
MW488.91 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126161829) has the molecular formula C22H17ClN2O7S and a molecular weight of 488.91 g/mol. Its IUPAC name is methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
PubChem CID126161829
Molecular FormulaC22H17ClN2O7S
Molecular Weight488.91 g/mol
Exact Mass488.04
IUPAC Namemethyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)=O)cc3)C2=O)ccc1Cl
InChIInChI=1S/C22H17ClN2O7S/c1-12(26)32-15-6-3-13(4-7-15)9-18-20(28)25(22(30)33-18)11-19(27)24-14-5-8-17(23)16(10-14)21(29)31-2/h3-10H,11H2,1-2H3,(H,24,27)/b18-9+
InChIKeyLRPLZOXMJNHLSQ-GIJQJNRQSA-N
XLogP3.73
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate 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

methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126170581
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126169557
methyl 2-chloro-5-[[2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126280488
butyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163312
methyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126165987
propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163583
methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 3329161
propyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160625
methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126157362
[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126282276
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126161829) is methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)=O)cc3)C2=O)ccc1Cl.
What is the InChIKey of methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?
The InChIKey is LRPLZOXMJNHLSQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H17ClN2O7S/c1-12(26)32-15-6-3-13(4-7-15)9-18-20(28)25(22(30)33-18)11-19(27)24-14-5-8-17(23)16(10-14)21(29)31-2/h3-10H,11H2,1-2H3,(H,24,27)/b18-9+.
What are the key properties of methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?
methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 488.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126161829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).