N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C18H15N3O7S2 — CID 135954523

IUPACN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOc1cc(/C=C2\SC(=NS(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7S2/c1-27-14-8-11(13(21(23)24)10-15(14)28-2)9-16-17(22)19-18(29-16)20-30(25,26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,19,20,22)/b16-9-
InChIKeyDXPFGKPJCBOMGO-SXGWCWSVSA-N
MW449.47 g/mol
LogP2.56
Rot. Bonds6

About N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 135954523) has the molecular formula C18H15N3O7S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID135954523
Molecular FormulaC18H15N3O7S2
Molecular Weight449.47 g/mol
Exact Mass449.04
IUPAC NameN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCOc1cc(/C=C2\SC(=NS(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7S2/c1-27-14-8-11(13(21(23)24)10-15(14)28-2)9-16-17(22)19-18(29-16)20-30(25,26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,19,20,22)/b16-9-
InChIKeyDXPFGKPJCBOMGO-SXGWCWSVSA-N
XLogP2.56
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135489768
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135896245
2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136577262
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135894797
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135447187
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731
(NE)-N-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135718425
(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
CID 135771463
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 135408126
(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 135954523) is N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is COc1cc(/C=C2\SC(=NS(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is DXPFGKPJCBOMGO-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15N3O7S2/c1-27-14-8-11(13(21(23)24)10-15(14)28-2)9-16-17(22)19-18(29-16)20-30(25,26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,19,20,22)/b16-9-.
What are the key properties of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 449.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 135954523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).