methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

C23H15ClN2O5S2 — CID 126184273

IUPACmethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C23H15ClN2O5S2/c1-30-22(29)16-11-14(7-9-17(16)24)18-10-8-15(31-18)12-19-21(28)26(23(32)33-19)25-20(27)13-5-3-2-4-6-13/h2-12H,1H3,(H,25,27)/b19-12+
InChIKeyDCXVJELOPKLZJB-XDHOZWIPSA-N
MW498.97 g/mol
LogP4.93
Rot. Bonds5

About methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 126184273) has the molecular formula C23H15ClN2O5S2 and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID126184273
Molecular FormulaC23H15ClN2O5S2
Molecular Weight498.97 g/mol
Exact Mass498.01
IUPAC Namemethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C23H15ClN2O5S2/c1-30-22(29)16-11-14(7-9-17(16)24)18-10-8-15(31-18)12-19-21(28)26(23(32)33-19)25-20(27)13-5-3-2-4-6-13/h2-12H,1H3,(H,25,27)/b19-12+
InChIKeyDCXVJELOPKLZJB-XDHOZWIPSA-N
XLogP4.93
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126200102
N-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4151577
ethyl 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1495011
4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126349388
N-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3554136
3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 2716186
N-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1349794
N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126355625
N-[(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126187497
4-chloro-N-[(5E)-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126348119
3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126219696
5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 2287236

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (CID 126184273) is methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)ccc1Cl.
What is the InChIKey of methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is DCXVJELOPKLZJB-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H15ClN2O5S2/c1-30-22(29)16-11-14(7-9-17(16)24)18-10-8-15(31-18)12-19-21(28)26(23(32)33-19)25-20(27)13-5-3-2-4-6-13/h2-12H,1H3,(H,25,27)/b19-12+.
What are the key properties of methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 498.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 126184273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).