tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole

C21H20ClF2N3O4S — CID 158106786

IUPACtert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12.Fc1ccc2onc(Cl)c2c1
InChIInChI=1S/C14H17FN2O3S.C7H3ClFNO/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12;8-7-5-3-4(9)1-2-6(5)11-10-7/h4-5,8H,6-7H2,1-3H3,(H,16,18);1-3H
InChIKeyFPXXMZXUNMHPML-UHFFFAOYSA-N
MW483.92 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole

tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole (PubChem CID 158106786) has the molecular formula C21H20ClF2N3O4S and a molecular weight of 483.92 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole
PubChem CID158106786
Molecular FormulaC21H20ClF2N3O4S
Molecular Weight483.92 g/mol
Exact Mass483.08
IUPAC Nametert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12.Fc1ccc2onc(Cl)c2c1
InChIInChI=1S/C14H17FN2O3S.C7H3ClFNO/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12;8-7-5-3-4(9)1-2-6(5)11-10-7/h4-5,8H,6-7H2,1-3H3,(H,16,18);1-3H
InChIKeyFPXXMZXUNMHPML-UHFFFAOYSA-N
XLogP6.20
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole?
The IUPAC name of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole (CID 158106786) is tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole?
The canonical SMILES for tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole is CC(C)(C)OC(=O)NCCSc1noc2ccc(F)cc12.Fc1ccc2onc(Cl)c2c1.
What is the InChIKey of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole?
The InChIKey is FPXXMZXUNMHPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S.C7H3ClFNO/c1-14(2,3)19-13(18)16-6-7-21-12-10-8-9(15)4-5-11(10)20-17-12;8-7-5-3-4(9)1-2-6(5)11-10-7/h4-5,8H,6-7H2,1-3H3,(H,16,18);1-3H.
What are the key properties of tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole?
tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole has a molecular weight of 483.92 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethyl]carbamate;3-chloro-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 158106786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).