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

C13H13FIN3O2S — CID 118944690

IUPACpropan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1sc(-c2cncc(F)c2)nc1I
InChIInChI=1S/C13H13FIN3O2S/c1-7(2)20-13(19)18(3)12-10(15)17-11(21-12)8-4-9(14)6-16-5-8/h4-7H,1-3H3
InChIKeyLNYBPDPXQBGVSG-UHFFFAOYSA-N
MW421.24 g/mol
LogP3.93
Rot. Bonds3

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

propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate (PubChem CID 118944690) has the molecular formula C13H13FIN3O2S and a molecular weight of 421.24 g/mol. Its IUPAC name is propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
PubChem CID118944690
Molecular FormulaC13H13FIN3O2S
Molecular Weight421.24 g/mol
Exact Mass420.98
IUPAC Namepropan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1sc(-c2cncc(F)c2)nc1I
InChIInChI=1S/C13H13FIN3O2S/c1-7(2)20-13(19)18(3)12-10(15)17-11(21-12)8-4-9(14)6-16-5-8/h4-7H,1-3H3
InChIKeyLNYBPDPXQBGVSG-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.93
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 propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate (CID 118944690) is propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate is CC(C)OC(=O)N(C)c1sc(-c2cncc(F)c2)nc1I.
What is the InChIKey of propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
The InChIKey is LNYBPDPXQBGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FIN3O2S/c1-7(2)20-13(19)18(3)12-10(15)17-11(21-12)8-4-9(14)6-16-5-8/h4-7H,1-3H3.
What are the key properties of propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate?
propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate has a molecular weight of 421.24 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 118944690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).