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

C19H15ClN2O6S — CID 3329161

IUPACmethyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)SC(=Cc3ccc(C)o3)C2=O)ccc1Cl
InChIInChI=1S/C19H15ClN2O6S/c1-10-3-5-12(28-10)8-15-17(24)22(19(26)29-15)9-16(23)21-11-4-6-14(20)13(7-11)18(25)27-2/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyFETFZAINHOSKLC-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.70
Rot. Bonds5

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

methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 3329161) has the molecular formula C19H15ClN2O6S and a molecular weight of 434.86 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID3329161
Molecular FormulaC19H15ClN2O6S
Molecular Weight434.86 g/mol
Exact Mass434.03
IUPAC Namemethyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)SC(=Cc3ccc(C)o3)C2=O)ccc1Cl
InChIInChI=1S/C19H15ClN2O6S/c1-10-3-5-12(28-10)8-15-17(24)22(19(26)29-15)9-16(23)21-11-4-6-14(20)13(7-11)18(25)27-2/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyFETFZAINHOSKLC-UHFFFAOYSA-N
XLogP3.70
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.70
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'}

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Related Compounds

methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126159273
N-(4-chlorophenyl)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164750
3-[5-[(E)-[3-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 6514402
methyl 2-chloro-5-[[2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160491
methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126159065
methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161829
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
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-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126157571
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
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
3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126166006

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 3329161) is methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)SC(=Cc3ccc(C)o3)C2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is FETFZAINHOSKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6S/c1-10-3-5-12(28-10)8-15-17(24)22(19(26)29-15)9-16(23)21-11-4-6-14(20)13(7-11)18(25)27-2/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 434.86 g/mol, XLogP of 3.70, 5 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-[5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3329161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).