tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate

C19H20BrN3O4S — CID 166108068

IUPACtert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1C(=O)c2ccccc2C1=O)c1nc(Br)cs1
InChIInChI=1S/C19H20BrN3O4S/c1-19(2,3)27-18(26)21-13(15-22-14(20)10-28-15)8-9-23-16(24)11-6-4-5-7-12(11)17(23)25/h4-7,10,13H,8-9H2,1-3H3,(H,21,26)
InChIKeyZVAHFWUSGKTBHX-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate

tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate (PubChem CID 166108068) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
PubChem CID166108068
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Nametert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1C(=O)c2ccccc2C1=O)c1nc(Br)cs1
InChIInChI=1S/C19H20BrN3O4S/c1-19(2,3)27-18(26)21-13(15-22-14(20)10-28-15)8-9-23-16(24)11-6-4-5-7-12(11)17(23)25/h4-7,10,13H,8-9H2,1-3H3,(H,21,26)
InChIKeyZVAHFWUSGKTBHX-UHFFFAOYSA-N
XLogP4.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate (CID 166108068) is tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate is CC(C)(C)OC(=O)NC(CCN1C(=O)c2ccccc2C1=O)c1nc(Br)cs1.
What is the InChIKey of tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate?
The InChIKey is ZVAHFWUSGKTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-19(2,3)27-18(26)21-13(15-22-14(20)10-28-15)8-9-23-16(24)11-6-4-5-7-12(11)17(23)25/h4-7,10,13H,8-9H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate?
tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate has a molecular weight of 466.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate is sourced from PubChem (CID 166108068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).