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

C23H15ClN2O7S — CID 126279126

IUPACmethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl
InChIInChI=1S/C23H15ClN2O7S/c1-32-22(30)15-10-14(6-7-16(15)24)25-19(27)11-26-20(28)18(34-23(26)31)9-13-8-12-4-2-3-5-17(12)33-21(13)29/h2-10H,11H2,1H3,(H,25,27)/b18-9+
InChIKeyOMIPKPMZZCJHCC-GIJQJNRQSA-N
MW498.90 g/mol
LogP3.91
Rot. Bonds5

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

methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126279126) has the molecular formula C23H15ClN2O7S and a molecular weight of 498.90 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID126279126
Molecular FormulaC23H15ClN2O7S
Molecular Weight498.90 g/mol
Exact Mass498.03
IUPAC Namemethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl
InChIInChI=1S/C23H15ClN2O7S/c1-32-22(30)15-10-14(6-7-16(15)24)25-19(27)11-26-20(28)18(34-23(26)31)9-13-8-12-4-2-3-5-17(12)33-21(13)29/h2-10H,11H2,1H3,(H,25,27)/b18-9+
InChIKeyOMIPKPMZZCJHCC-GIJQJNRQSA-N
XLogP3.91
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126280466
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126360735
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-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126180418
methyl 2-chloro-5-[[2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126350663
methyl 2-chloro-5-[[2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126165805
propyl 2-chloro-5-[[2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126175257
methyl 5-[[2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126167535
methyl 2-chloro-5-[[2-[(5E)-5-[(2-ethoxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126163048
methyl 2-chloro-5-[[2-[(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126164236
methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161829

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126279126) is methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is OMIPKPMZZCJHCC-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H15ClN2O7S/c1-32-22(30)15-10-14(6-7-16(15)24)25-19(27)11-26-20(28)18(34-23(26)31)9-13-8-12-4-2-3-5-17(12)33-21(13)29/h2-10H,11H2,1H3,(H,25,27)/b18-9+.
What are the key properties of methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 498.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).