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

C19H17N3O7S2 — CID 135896245

IUPACN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESCOc1cc(/C=C2\SC(=NS(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17N3O7S2/c1-28-15-8-13(14(22(24)25)10-16(15)29-2)9-17-18(23)20-19(30-17)21-31(26,27)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,23)/b17-9-
InChIKeyKFCKWSNPKIIHAM-MFOYZWKCSA-N
MW463.49 g/mol
LogP2.70
Rot. Bonds7

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

N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (PubChem CID 135896245) has the molecular formula C19H17N3O7S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
PubChem CID135896245
Molecular FormulaC19H17N3O7S2
Molecular Weight463.49 g/mol
Exact Mass463.05
IUPAC NameN-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESCOc1cc(/C=C2\SC(=NS(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17N3O7S2/c1-28-15-8-13(14(22(24)25)10-16(15)29-2)9-17-18(23)20-19(30-17)21-31(26,27)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,23)/b17-9-
InChIKeyKFCKWSNPKIIHAM-MFOYZWKCSA-N
XLogP2.70
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.70
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]benzenesulfonamide
CID 135954523
2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136577262
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731
(2Z)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126108876
(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
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135641348
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126223661
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135656197
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one
CID 1254396
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821

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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (CID 135896245) is N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is COc1cc(/C=C2\SC(=NS(=O)(=O)Cc3ccccc3)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]-1-phenylmethanesulfonamide?
The InChIKey is KFCKWSNPKIIHAM-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H17N3O7S2/c1-28-15-8-13(14(22(24)25)10-16(15)29-2)9-17-18(23)20-19(30-17)21-31(26,27)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,20,21,23)/b17-9-.
What are the key properties of N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide has a molecular weight of 463.49 g/mol, XLogP of 2.70, 7 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 135896245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).