tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate

C8H11IN2O2S — CID 87573049

IUPACtert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(I)cs1
InChIInChI=1S/C8H11IN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12)
InChIKeyVPHMZNWZQDQGTJ-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate

tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate (PubChem CID 87573049) has the molecular formula C8H11IN2O2S and a molecular weight of 326.16 g/mol. Its IUPAC name is tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate
PubChem CID87573049
Molecular FormulaC8H11IN2O2S
Molecular Weight326.16 g/mol
Exact Mass325.96
IUPAC Nametert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(I)cs1
InChIInChI=1S/C8H11IN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12)
InChIKeyVPHMZNWZQDQGTJ-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate (CID 87573049) is tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(I)cs1.
What is the InChIKey of tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate?
The InChIKey is VPHMZNWZQDQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12).
What are the key properties of tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate has a molecular weight of 326.16 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-iodo-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 87573049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).