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

C21H21FN2O2S2 — CID 68730892

IUPACtert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2ccccc2F)c(Sc2ccccc2)s1)C(=O)O
InChIInChI=1S/C21H21FN2O2S2/c1-21(2,3)24(20(25)26)13-17-23-18(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,25,26)
InChIKeyCSGPIBRLJFZRLN-UHFFFAOYSA-N
MW416.54 g/mol
LogP6.38
Rot. Bonds5

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

tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid (PubChem CID 68730892) has the molecular formula C21H21FN2O2S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid
PubChem CID68730892
Molecular FormulaC21H21FN2O2S2
Molecular Weight416.54 g/mol
Exact Mass416.10
IUPAC Nametert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2ccccc2F)c(Sc2ccccc2)s1)C(=O)O
InChIInChI=1S/C21H21FN2O2S2/c1-21(2,3)24(20(25)26)13-17-23-18(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,25,26)
InChIKeyCSGPIBRLJFZRLN-UHFFFAOYSA-N
XLogP6.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid (CID 68730892) is tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc(-c2ccccc2F)c(Sc2ccccc2)s1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid?
The InChIKey is CSGPIBRLJFZRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S2/c1-21(2,3)24(20(25)26)13-17-23-18(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,25,26).
What are the key properties of tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid?
tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid has a molecular weight of 416.54 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(2-fluorophenyl)-5-phenylsulfanyl-1,3-thiazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).