3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C20H12N2O5S3 — CID 126219696

IUPAC3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4cccs4)C3=O)o2)c1
InChIInChI=1S/C20H12N2O5S3/c23-17(15-5-2-8-29-15)21-22-18(24)16(30-20(22)28)10-13-6-7-14(27-13)11-3-1-4-12(9-11)19(25)26/h1-10H,(H,21,23)(H,25,26)/b16-10+
InChIKeyPETKZQGHDZVNBO-MHWRWJLKSA-N
MW456.53 g/mol
LogP4.25
Rot. Bonds5

About 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126219696) has the molecular formula C20H12N2O5S3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126219696
Molecular FormulaC20H12N2O5S3
Molecular Weight456.53 g/mol
Exact Mass455.99
IUPAC Name3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4cccs4)C3=O)o2)c1
InChIInChI=1S/C20H12N2O5S3/c23-17(15-5-2-8-29-15)21-22-18(24)16(30-20(22)28)10-13-6-7-14(27-13)11-3-1-4-12(9-11)19(25)26/h1-10H,(H,21,23)(H,25,26)/b16-10+
InChIKeyPETKZQGHDZVNBO-MHWRWJLKSA-N
XLogP4.25
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', '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-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4151577
N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126356442
ethyl 3-[5-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1495011
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-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
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
N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 1495748
3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
CID 160697480
3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126215766
ethyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126200102
N-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1349794

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126219696) is 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4cccs4)C3=O)o2)c1.
What is the InChIKey of 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is PETKZQGHDZVNBO-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H12N2O5S3/c23-17(15-5-2-8-29-15)21-22-18(24)16(30-20(22)28)10-13-6-7-14(27-13)11-3-1-4-12(9-11)19(25)26/h1-10H,(H,21,23)(H,25,26)/b16-10+.
What are the key properties of 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 456.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126219696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).