methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C23H21ClN2O6S — CID 126170581

IUPACmethyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)cc3)C2=O)ccc1Cl
InChIInChI=1S/C23H21ClN2O6S/c1-13(2)32-16-7-4-14(5-8-16)10-19-21(28)26(23(30)33-19)12-20(27)25-15-6-9-18(24)17(11-15)22(29)31-3/h4-11,13H,12H2,1-3H3,(H,25,27)/b19-10-
InChIKeyGFUJATPFWOZKLX-GRSHGNNSSA-N
MW488.95 g/mol
LogP4.59
Rot. Bonds7

About methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126170581) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID126170581
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Namemethyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)cc3)C2=O)ccc1Cl
InChIInChI=1S/C23H21ClN2O6S/c1-13(2)32-16-7-4-14(5-8-16)10-19-21(28)26(23(30)33-19)12-20(27)25-15-6-9-18(24)17(11-15)22(29)31-3/h4-11,13H,12H2,1-3H3,(H,25,27)/b19-10-
InChIKeyGFUJATPFWOZKLX-GRSHGNNSSA-N
XLogP4.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161829
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126208175
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
propyl 5-[[2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126163583
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
ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126164288
methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 3329161
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
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480
methyl 5-[[2-[(5E)-5-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126169557

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)cc3)C2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is GFUJATPFWOZKLX-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-13(2)32-16-7-4-14(5-8-16)10-19-21(28)26(23(30)33-19)12-20(27)25-15-6-9-18(24)17(11-15)22(29)31-3/h4-11,13H,12H2,1-3H3,(H,25,27)/b19-10-.
What are the key properties of methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 488.95 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(5Z)-2,4-dioxo-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126170581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).