tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate

C9H13IN2O2S — CID 86630949

IUPACtert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1I
InChIInChI=1S/C9H13IN2O2S/c1-5-6(10)15-7(11-5)12-8(13)14-9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyBQHOXFJLWHNTGU-UHFFFAOYSA-N
MW340.19 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate

tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate (PubChem CID 86630949) has the molecular formula C9H13IN2O2S and a molecular weight of 340.19 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate
PubChem CID86630949
Molecular FormulaC9H13IN2O2S
Molecular Weight340.19 g/mol
Exact Mass339.97
IUPAC Nametert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1I
InChIInChI=1S/C9H13IN2O2S/c1-5-6(10)15-7(11-5)12-8(13)14-9(2,3)4/h1-4H3,(H,11,12,13)
InChIKeyBQHOXFJLWHNTGU-UHFFFAOYSA-N
XLogP3.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117839
tert-butyl N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
CID 133620106
tert-butyl N-(5-cyano-4-methyl-1,3-thiazol-2-yl)carbamate
CID 75412064
Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
tert-Butyl (4-(difluoromethyl)thiazol-2-yl)carbamate
CID 45117843
(4-Chloromethyl-5-fluoro-thiazol-2-yl)-carbamic acid tert-butyl ester
CID 59570820
t-Butyl [4-(fluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 59570990
tert-butyl N-[4-(difluoromethyl)-5-methyl-1,3-thiazol-2-yl]carbamate
CID 151355104
tert-butyl N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 156815064
tert-Butyl (5-bromo-4-(trifluoromethyl)thiazol-2-yl)carbamate
CID 167193060
tert-butyl N-[5-(fluorosulfonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
CID 165701019
tert-butyl N-[5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 165921596

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate (CID 86630949) is tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1I.
What is the InChIKey of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is BQHOXFJLWHNTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2S/c1-5-6(10)15-7(11-5)12-8(13)14-9(2,3)4/h1-4H3,(H,11,12,13).
What are the key properties of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 340.19 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 86630949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).