tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate

C19H22BrFN2O4S2 — CID 155368826

IUPACtert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(F)(c2ncc(Cc3ccccc3Br)s2)C1
InChIInChI=1S/C19H22BrFN2O4S2/c1-18(2,3)27-17(24)23-8-9-29(25,26)19(21,12-23)16-22-11-14(28-16)10-13-6-4-5-7-15(13)20/h4-7,11H,8-10,12H2,1-3H3
InChIKeyZYPBWJJCIFKCMH-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 155368826) has the molecular formula C19H22BrFN2O4S2 and a molecular weight of 505.43 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID155368826
Molecular FormulaC19H22BrFN2O4S2
Molecular Weight505.43 g/mol
Exact Mass504.02
IUPAC Nametert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(F)(c2ncc(Cc3ccccc3Br)s2)C1
InChIInChI=1S/C19H22BrFN2O4S2/c1-18(2,3)27-17(24)23-8-9-29(25,26)19(21,12-23)16-22-11-14(28-16)10-13-6-4-5-7-15(13)20/h4-7,11H,8-10,12H2,1-3H3
InChIKeyZYPBWJJCIFKCMH-UHFFFAOYSA-N
XLogP4.28
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71656960
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368864
Tert-butyl 4-[[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71656959
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368891
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 155368826) is tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(F)(c2ncc(Cc3ccccc3Br)s2)C1.
What is the InChIKey of tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is ZYPBWJJCIFKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O4S2/c1-18(2,3)27-17(24)23-8-9-29(25,26)19(21,12-23)16-22-11-14(28-16)10-13-6-4-5-7-15(13)20/h4-7,11H,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 505.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155368826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).