tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate

C14H15FIN3O2S — CID 59580411

IUPACtert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1I
InChIInChI=1S/C14H15FIN3O2S/c1-14(2,3)21-13(20)19(4)12-10(16)18-11(22-12)8-5-9(15)7-17-6-8/h5-7H,1-4H3
InChIKeyMBUIJLXAZIOMTN-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate

tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate (PubChem CID 59580411) has the molecular formula C14H15FIN3O2S and a molecular weight of 435.26 g/mol. Its IUPAC name is tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
PubChem CID59580411
Molecular FormulaC14H15FIN3O2S
Molecular Weight435.26 g/mol
Exact Mass434.99
IUPAC Nametert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1I
InChIInChI=1S/C14H15FIN3O2S/c1-14(2,3)21-13(20)19(4)12-10(16)18-11(22-12)8-5-9(15)7-17-6-8/h5-7H,1-4H3
InChIKeyMBUIJLXAZIOMTN-UHFFFAOYSA-N
XLogP4.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate (CID 59580411) is tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1I.
What is the InChIKey of tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The InChIKey is MBUIJLXAZIOMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FIN3O2S/c1-14(2,3)21-13(20)19(4)12-10(16)18-11(22-12)8-5-9(15)7-17-6-8/h5-7H,1-4H3.
What are the key properties of tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate has a molecular weight of 435.26 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 59580411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).