tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate

C21H21FN2O2S2 — CID 86631598

IUPACtert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccccc2F)c(Sc2ccccc2)s1
InChIInChI=1S/C21H21FN2O2S2/c1-21(2,3)26-20(25)23-13-17-24-18(15-11-7-8-12-16(15)22)19(28-17)27-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyWGFUEKJEBVKQIS-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.13
Rot. Bonds5

About tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 86631598) has the molecular formula C21H21FN2O2S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID86631598
Molecular FormulaC21H21FN2O2S2
Molecular Weight416.54 g/mol
Exact Mass416.10
IUPAC Nametert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccccc2F)c(Sc2ccccc2)s1
InChIInChI=1S/C21H21FN2O2S2/c1-21(2,3)26-20(25)23-13-17-24-18(15-11-7-8-12-16(15)22)19(28-17)27-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyWGFUEKJEBVKQIS-UHFFFAOYSA-N
XLogP6.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid
CID 68730892
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
[5-bromo-4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl N-methylcarbamate
CID 140538093
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
tert-butyl N-[[2-(4-fluoro-1H-indol-2-yl)phenyl]methyl]carbamate
CID 146189334
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate (CID 86631598) is tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccccc2F)c(Sc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is WGFUEKJEBVKQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S2/c1-21(2,3)26-20(25)23-13-17-24-18(15-11-7-8-12-16(15)22)19(28-17)27-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 416.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 86631598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).