4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C18H16FN3O3S2 — CID 177373832

IUPAC4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-2-22-17(23)16(11-12-3-5-13(19)6-4-12)26-18(22)21-14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)/b16-11+,21-18+
InChIKeySIBLSPCSUDHAGB-FGVWYHQHSA-N
MW405.48 g/mol
LogP3.10
Rot. Bonds4

About 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 177373832) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID177373832
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H16FN3O3S2/c1-2-22-17(23)16(11-12-3-5-13(19)6-4-12)26-18(22)21-14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)/b16-11+,21-18+
InChIKeySIBLSPCSUDHAGB-FGVWYHQHSA-N
XLogP3.10
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

3-[(3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene)amino]-N,N-dimethylbenzenesulfonamide
CID 15945361
4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 135465736
4-[[4-(2,4-Difluorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156016319
4-[[3-Ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156017841
N-(4-((2-((4-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)sulfonyl)phenyl)acetamide
CID 2148597
(5Z)-3-(2-hydroxyethyl)-5-[(4-methylsulfonylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 44436930
N-(4-((2-((2-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)sulfonyl)phenyl)acetamide
CID 2148779
4-[(3-Benzyl-5-oxo-1,3-thiazolidin-2-ylidene)amino]benzenesulfonyl chloride
CID 73352526
4-{[4-Oxo-5-(phenylmethylene)-1,3-thiazolin-2-yl]amino}benzenesulfonamide
CID 135465735
4-[[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 171714285
4-[[(5E)-5-benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373825
4-[[(5E)-5-[(4-chlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373827

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 177373832) is 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is SIBLSPCSUDHAGB-FGVWYHQHSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-2-22-17(23)16(11-12-3-5-13(19)6-4-12)26-18(22)21-14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)/b16-11+,21-18+.
What are the key properties of 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 177373832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).