4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide

C23H20FN3O2S2 — CID 1251778

IUPAC4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-16-2-6-18(7-3-16)22-15-30-23(26-20-10-8-19(24)9-11-20)27(22)14-17-4-12-21(13-5-17)31(25,28)29/h2-13,15H,14H2,1H3,(H2,25,28,29)/b26-23-
InChIKeyWZZZVGDBKIUZHA-RWEWTDSWSA-N
MW453.56 g/mol
LogP4.59
Rot. Bonds5

About 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide

4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide (PubChem CID 1251778) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide
PubChem CID1251778
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-16-2-6-18(7-3-16)22-15-30-23(26-20-10-8-19(24)9-11-20)27(22)14-17-4-12-21(13-5-17)31(25,28)29/h2-13,15H,14H2,1H3,(H2,25,28,29)/b26-23-
InChIKeyWZZZVGDBKIUZHA-RWEWTDSWSA-N
XLogP4.59
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-Ethyl-4-phenyl-1,3-thiazolin-2-ylidene)azamethyl]benzenesulfonic acid
CID 2131658
N,N-diethyl-4-[(2Z)-3-methyl-2-(naphthalen-1-ylimino)-2,3-dihydro-1,3-thiazol-4-yl]benzenesulfonamide
CID 1514995
N-[(2Z)-3-butyl-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline
CID 1842443
[(4-{2-[(4-Fluorophenyl)azamethylene]-3-(6-hydroxyhexyl)-1,3-thiazolin-4-yl}ph enyl)sulfonyl]pyrrolidine
CID 4434371
3-[(3-benzyl-1,3-thiazolidin-2-ylidene)amino]-N,N-dimethylbenzenesulfonamide
CID 4832920
4-[[3-Cyclohexyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185236
4-[[4-(4-Cyanophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185239
4-[[3-Cyclohexyl-4-(2,4-difluorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185240
4-[[3-Cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185242
4-[[3-Cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185243
4-[(3-Cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
CID 122185246
4-[[4-(4-Methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 145979618

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide (CID 1251778) is 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide is Cc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is WZZZVGDBKIUZHA-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-16-2-6-18(7-3-16)22-15-30-23(26-20-10-8-19(24)9-11-20)27(22)14-17-4-12-21(13-5-17)31(25,28)29/h2-13,15H,14H2,1H3,(H2,25,28,29)/b26-23-.
What are the key properties of 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1251778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).