N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

C18H14BrFN2O2S2 — CID 3629431

IUPACN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14BrFN2O2S2/c1-2-11-22-17(13-3-5-14(19)6-4-13)12-25-18(22)21-26(23,24)16-9-7-15(20)8-10-16/h2-10,12H,1,11H2
InChIKeyPNUNPXRPWRTSQS-UHFFFAOYSA-N
MW453.36 g/mol
LogP4.59
Rot. Bonds5

About N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 3629431) has the molecular formula C18H14BrFN2O2S2 and a molecular weight of 453.36 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID3629431
Molecular FormulaC18H14BrFN2O2S2
Molecular Weight453.36 g/mol
Exact Mass451.97
IUPAC NameN-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14BrFN2O2S2/c1-2-11-22-17(13-3-5-14(19)6-4-13)12-25-18(22)21-26(23,24)16-9-7-15(20)8-10-16/h2-10,12H,1,11H2
InChIKeyPNUNPXRPWRTSQS-UHFFFAOYSA-N
XLogP4.59
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 3258814
4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide
CID 21203055
(NE)-4-bromo-N-[4-(2-methyl-1-benzofuran-3-yl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 6151998
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
CID 66557607
(NE)-N-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6041804
(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 44791596
N-[5-(4-fluorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 72581892
4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21179317
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 69206071
(NZ)-4-fluoro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 16937953
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (CID 3629431) is N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is C=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is PNUNPXRPWRTSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2S2/c1-2-11-22-17(13-3-5-14(19)6-4-13)12-25-18(22)21-26(23,24)16-9-7-15(20)8-10-16/h2-10,12H,1,11H2.
What are the key properties of N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 453.36 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3629431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).