(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C18H16FN3O3S2 — CID 18398150

IUPAC(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCN(C)/C=C1/S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H16FN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3/b16-12+,20-18-
InChIKeyCOUJFENKWVQPFQ-CASCGJKVSA-N
MW405.48 g/mol
LogP3.05
Rot. Bonds4

About (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 18398150) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID18398150
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCN(C)/C=C1/S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H16FN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3/b16-12+,20-18-
InChIKeyCOUJFENKWVQPFQ-CASCGJKVSA-N
XLogP3.05
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
4-chloro-N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3410074
N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3669236
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2732563
N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 2133648
(NE)-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-4-fluorobenzenesulfonamide
CID 6035654
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
(5Z)-5-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 56694403
N-[(5R)-3,5-diethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141666
4-fluoro-N-[3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 2140708
N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 4266936

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 18398150) is (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is CN(C)/C=C1/S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is COUJFENKWVQPFQ-CASCGJKVSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-21(2)12-16-17(23)22(14-6-4-3-5-7-14)18(26-16)20-27(24,25)15-10-8-13(19)9-11-15/h3-12H,1-2H3/b16-12+,20-18-.
What are the key properties of (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 18398150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).