tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate

C17H19FN2O2S — CID 147999295

IUPACtert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate
SMILESC/C=C(\c1cccc(F)c1)c1scnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H19FN2O2S/c1-5-13(11-7-6-8-12(18)9-11)14-15(19-10-23-14)20-16(21)22-17(2,3)4/h5-10H,1-4H3,(H,20,21)/b13-5+
InChIKeyIWPUXPPTNHHVDC-WLRTZDKTSA-N
MW334.42 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate

tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 147999295) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate
PubChem CID147999295
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Nametert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate
SMILESC/C=C(\c1cccc(F)c1)c1scnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H19FN2O2S/c1-5-13(11-7-6-8-12(18)9-11)14-15(19-10-23-14)20-16(21)22-17(2,3)4/h5-10H,1-4H3,(H,20,21)/b13-5+
InChIKeyIWPUXPPTNHHVDC-WLRTZDKTSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate (CID 147999295) is tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate is C/C=C(\c1cccc(F)c1)c1scnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is IWPUXPPTNHHVDC-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-5-13(11-7-6-8-12(18)9-11)14-15(19-10-23-14)20-16(21)22-17(2,3)4/h5-10H,1-4H3,(H,20,21)/b13-5+.
What are the key properties of tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate?
tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-1-(3-fluorophenyl)prop-1-enyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 147999295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).