tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate

C11H13IN2O2S2 — CID 155462676

IUPACtert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(C#CSI)cs1
InChIInChI=1S/C11H13IN2O2S2/c1-11(2,3)16-10(15)14(4)9-13-8(7-17-9)5-6-18-12/h7H,1-4H3
InChIKeyVCNMFMDTSCMTPZ-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate (PubChem CID 155462676) has the molecular formula C11H13IN2O2S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate
PubChem CID155462676
Molecular FormulaC11H13IN2O2S2
Molecular Weight396.28 g/mol
Exact Mass395.95
IUPAC Nametert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(C#CSI)cs1
InChIInChI=1S/C11H13IN2O2S2/c1-11(2,3)16-10(15)14(4)9-13-8(7-17-9)5-6-18-12/h7H,1-4H3
InChIKeyVCNMFMDTSCMTPZ-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate (CID 155462676) is tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc(C#CSI)cs1.
What is the InChIKey of tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The InChIKey is VCNMFMDTSCMTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2S2/c1-11(2,3)16-10(15)14(4)9-13-8(7-17-9)5-6-18-12/h7H,1-4H3.
What are the key properties of tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate has a molecular weight of 396.28 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-iodosulfanylethynyl)-1,3-thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155462676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).