[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate

C13H13ClFN3O2S — CID 175027029

IUPAC[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate
SMILESCC(C)(C)c1sc(OC(N)=O)nc1-c1cc(F)ncc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-13(2,3)10-9(18-12(21-10)20-11(16)19)6-4-8(15)17-5-7(6)14/h4-5H,1-3H3,(H2,16,19)
InChIKeyXHMXXGPIJOAIQZ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.75
Rot. Bonds2

About [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate

[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate (PubChem CID 175027029) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate.

Molecular Properties

Compound Name[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate
PubChem CID175027029
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate
SMILESCC(C)(C)c1sc(OC(N)=O)nc1-c1cc(F)ncc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-13(2,3)10-9(18-12(21-10)20-11(16)19)6-4-8(15)17-5-7(6)14/h4-5H,1-3H3,(H2,16,19)
InChIKeyXHMXXGPIJOAIQZ-UHFFFAOYSA-N
XLogP3.75
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-5-chloro-2-fluoropyridine
CID 59233319
[1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate
CID 150307986
[5-[(tert-butylsulfonylamino)-(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl] carbamate
CID 174565552
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
(3-tert-butyl-1,2,4-thiadiazol-5-yl) carbamate
CID 175421177
6-fluoro-4-(2,3,4-trichlorophenyl)pyridin-3-ol
CID 133092229
2-chloro-4-(5-chloro-2-fluoro-4-pyridinyl)pyrimidine
CID 88919519
(6-chloro-5-fluoro-4-methyl-3-pyridinyl) carbamate
CID 175348088
5-chloro-6-(5-chloro-2-fluoro-4-pyridinyl)-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
CID 67043295
2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
CID 158559506
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] carbamate
CID 175058223
5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
CID 56655730

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate?
The IUPAC name of [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate (CID 175027029) is [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate.
What is the SMILES notation for [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate?
The canonical SMILES for [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate is CC(C)(C)c1sc(OC(N)=O)nc1-c1cc(F)ncc1Cl.
What is the InChIKey of [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate?
The InChIKey is XHMXXGPIJOAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-13(2,3)10-9(18-12(21-10)20-11(16)19)6-4-8(15)17-5-7(6)14/h4-5H,1-3H3,(H2,16,19).
What are the key properties of [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate?
[5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate has a molecular weight of 329.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-4-(5-chloro-2-fluoro-4-pyridinyl)-1,3-thiazol-2-yl] carbamate is sourced from PubChem (CID 175027029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).