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

C22H12ClN2O5S2- — CID 2716186

IUPAC3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c1
InChIInChI=1S/C22H13ClN2O5S2/c23-16-8-6-13(21(28)29)10-15(16)17-9-7-14(30-17)11-18-20(27)25(22(31)32-18)24-19(26)12-4-2-1-3-5-12/h1-11H,(H,24,26)(H,28,29)/p-1/b18-11-
InChIKeyADNVHGRPCNGCAL-WQRHYEAKSA-M
MW483.93 g/mol
LogP3.51
Rot. Bonds5

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

3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate (PubChem CID 2716186) has the molecular formula C22H12ClN2O5S2- and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate.

Molecular Properties

Compound Name3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
PubChem CID2716186
Molecular FormulaC22H12ClN2O5S2-
Molecular Weight483.93 g/mol
Exact Mass482.99
IUPAC Name3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c1
InChIInChI=1S/C22H13ClN2O5S2/c23-16-8-6-13(21(28)29)10-15(16)17-9-7-14(30-17)11-18-20(27)25(22(31)32-18)24-19(26)12-4-2-1-3-5-12/h1-11H,(H,24,26)(H,28,29)/p-1/b18-11-
InChIKeyADNVHGRPCNGCAL-WQRHYEAKSA-M
XLogP3.51
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.51
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

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-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4151577
methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126184273
4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126349388
4-chloro-N-[(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126341378
ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126200102
N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4514660
N-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1349794
N-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3554136
4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4229633
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
ethyl 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1495011

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The IUPAC name of 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate (CID 2716186) is 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate.
What is the SMILES notation for 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The canonical SMILES for 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate is O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c1.
What is the InChIKey of 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The InChIKey is ADNVHGRPCNGCAL-WQRHYEAKSA-M. The full InChI is InChI=1S/C22H13ClN2O5S2/c23-16-8-6-13(21(28)29)10-15(16)17-9-7-14(30-17)11-18-20(27)25(22(31)32-18)24-19(26)12-4-2-1-3-5-12/h1-11H,(H,24,26)(H,28,29)/p-1/b18-11-.
What are the key properties of 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate?
3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate has a molecular weight of 483.93 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoate is sourced from PubChem (CID 2716186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).