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

C21H16N2O4S3 — CID 21178646

IUPAC4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c1
InChIInChI=1S/C21H16N2O4S3/c1-13-3-2-4-15(11-13)23-20(24)19(29-21(23)28)12-16-7-10-18(27-16)14-5-8-17(9-6-14)30(22,25)26/h2-12H,1H3,(H2,22,25,26)/b19-12+
InChIKeyGYNWBJAOCRMYHC-XDHOZWIPSA-N
MW456.57 g/mol
LogP4.31
Rot. Bonds4

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

4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide (PubChem CID 21178646) has the molecular formula C21H16N2O4S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
PubChem CID21178646
Molecular FormulaC21H16N2O4S3
Molecular Weight456.57 g/mol
Exact Mass456.03
IUPAC Name4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
SMILESCc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c1
InChIInChI=1S/C21H16N2O4S3/c1-13-3-2-4-15(11-13)23-20(24)19(29-21(23)28)12-16-7-10-18(27-16)14-5-8-17(9-6-14)30(22,25)26/h2-12H,1H3,(H2,22,25,26)/b19-12+
InChIKeyGYNWBJAOCRMYHC-XDHOZWIPSA-N
XLogP4.31
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[5-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 3114636
(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18836750
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355013
3-(3-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5228403
5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4056782
methyl 2-[5-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1320890
4-[5-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
CID 3444492
(5Z)-5-(furan-2-ylmethylidene)-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297106
(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287822
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6264822
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide (CID 21178646) is 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide is Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c1.
What is the InChIKey of 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The InChIKey is GYNWBJAOCRMYHC-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H16N2O4S3/c1-13-3-2-4-15(11-13)23-20(24)19(29-21(23)28)12-16-7-10-18(27-16)14-5-8-17(9-6-14)30(22,25)26/h2-12H,1H3,(H2,22,25,26)/b19-12+.
What are the key properties of 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide?
4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 21178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).