4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide

C19H17N3O4S2 — CID 137216324

IUPAC4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CCO4)S2)cc1
InChIInChI=1S/C19H17N3O4S2/c20-28(24,25)15-4-1-12(2-5-15)11-21-19-22-18(23)17(27-19)10-13-3-6-16-14(9-13)7-8-26-16/h1-6,9-10H,7-8,11H2,(H2,20,24,25)(H,21,22,23)/b17-10+
InChIKeyRIGCHTPIPGOSMZ-LICLKQGHSA-N
MW415.50 g/mol
LogP2.03
Rot. Bonds4

About 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide

4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide (PubChem CID 137216324) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide
PubChem CID137216324
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CCO4)S2)cc1
InChIInChI=1S/C19H17N3O4S2/c20-28(24,25)15-4-1-12(2-5-15)11-21-19-22-18(23)17(27-19)10-13-3-6-16-14(9-13)7-8-26-16/h1-6,9-10H,7-8,11H2,(H2,20,24,25)(H,21,22,23)/b17-10+
InChIKeyRIGCHTPIPGOSMZ-LICLKQGHSA-N
XLogP2.03
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-benzylimino-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 137216334
5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one
CID 136654541
(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 11557830
N-[(E)-[(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135873603
4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide
CID 136504652
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135656197
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 137166283
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135514439
[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
CID 135601476

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide (CID 137216324) is 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CCO4)S2)cc1.
What is the InChIKey of 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide?
The InChIKey is RIGCHTPIPGOSMZ-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c20-28(24,25)15-4-1-12(2-5-15)11-21-19-22-18(23)17(27-19)10-13-3-6-16-14(9-13)7-8-26-16/h1-6,9-10H,7-8,11H2,(H2,20,24,25)(H,21,22,23)/b17-10+.
What are the key properties of 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide?
4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide has a molecular weight of 415.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 137216324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).