N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C15H16FN3O3S2 — CID 3669236

IUPACN-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCN1C(=O)C(=CN(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3S2/c1-4-9-19-14(20)13(10-18(2)3)23-15(19)17-24(21,22)12-7-5-11(16)6-8-12/h4-8,10H,1,9H2,2-3H3
InChIKeyKBJPLDYEQGHOEQ-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.03
Rot. Bonds5

About N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 3669236) has the molecular formula C15H16FN3O3S2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID3669236
Molecular FormulaC15H16FN3O3S2
Molecular Weight369.44 g/mol
Exact Mass369.06
IUPAC NameN-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCN1C(=O)C(=CN(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O3S2/c1-4-9-19-14(20)13(10-18(2)3)23-15(19)17-24(21,22)12-7-5-11(16)6-8-12/h4-8,10H,1,9H2,2-3H3
InChIKeyKBJPLDYEQGHOEQ-UHFFFAOYSA-N
XLogP2.03
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5E)-5-(dimethylaminomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 2133648
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141620
(NZ)-N-[(5E)-5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 18398150
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4026084
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
4-fluoro-N-[5-[(4-methoxy-3-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3988010
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 3669236) is N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is C=CCN1C(=O)C(=CN(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is KBJPLDYEQGHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S2/c1-4-9-19-14(20)13(10-18(2)3)23-15(19)17-24(21,22)12-7-5-11(16)6-8-12/h4-8,10H,1,9H2,2-3H3.
What are the key properties of N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 369.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3669236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).