N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C18H14N2O5S3 — CID 6478098

IUPACN-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O5S3/c21-17-16(11-12-6-7-14-15(10-12)25-9-8-24-14)27-18(26)20(17)19-28(22,23)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9H2/b16-11+
InChIKeyMRZRTMRTPVTCPI-LFIBNONCSA-N
MW434.52 g/mol
LogP2.55
Rot. Bonds4

About N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 6478098) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID6478098
Molecular FormulaC18H14N2O5S3
Molecular Weight434.52 g/mol
Exact Mass434.01
IUPAC NameN-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESO=C1/C(=C\c2ccc3c(c2)OCCO3)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N2O5S3/c21-17-16(11-12-6-7-14-15(10-12)25-9-8-24-14)27-18(26)20(17)19-28(22,23)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9H2/b16-11+
InChIKeyMRZRTMRTPVTCPI-LFIBNONCSA-N
XLogP2.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.55
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-[(4-chloro-3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478089
N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2020405
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501551
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,4,5-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478097
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
N-[5-[(2,4-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 501569
N-[(5Z)-5-[(2,5-difluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 11654506
N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 3985177
N-[(5E)-4-oxo-2-sulfanylidene-5-[(2,3,4-trifluorophenyl)methylidene]-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478105
N-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6478124
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6109727
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4971163

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 6478098) is N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is O=C1/C(=C\c2ccc3c(c2)OCCO3)SC(=S)N1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is MRZRTMRTPVTCPI-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c21-17-16(11-12-6-7-14-15(10-12)25-9-8-24-14)27-18(26)20(17)19-28(22,23)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9H2/b16-11+.
What are the key properties of N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6478098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).