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

C13H14FN3O2S2 — CID 59580432

IUPAC2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCSCCOC(=O)N(C)c1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C13H14FN3O2S2/c1-17(13(18)19-3-4-20-2)11-8-16-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3
InChIKeyNCCOLBUSMQWODM-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.28
Rot. Bonds5

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

2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate (PubChem CID 59580432) has the molecular formula C13H14FN3O2S2 and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate
PubChem CID59580432
Molecular FormulaC13H14FN3O2S2
Molecular Weight327.41 g/mol
Exact Mass327.05
IUPAC Name2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate
SMILESCSCCOC(=O)N(C)c1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C13H14FN3O2S2/c1-17(13(18)19-3-4-20-2)11-8-16-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3
InChIKeyNCCOLBUSMQWODM-UHFFFAOYSA-N
XLogP3.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate?
The IUPAC name of 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate (CID 59580432) is 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate?
The canonical SMILES for 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate is CSCCOC(=O)N(C)c1cnc(-c2cncc(F)c2)s1.
What is the InChIKey of 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate?
The InChIKey is NCCOLBUSMQWODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S2/c1-17(13(18)19-3-4-20-2)11-8-16-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate?
2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate has a molecular weight of 327.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl N-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 59580432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).