2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C12H11ClFN3O2S — CID 118978089

IUPAC2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(-c2cncc(F)c2)sc1NC(=O)OCCCl
InChIInChI=1S/C12H11ClFN3O2S/c1-7-10(17-12(18)19-3-2-13)20-11(16-7)8-4-9(14)6-15-5-8/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyJQNBPAMPZCNLJQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.44
Rot. Bonds4

About 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate

2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 118978089) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID118978089
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(-c2cncc(F)c2)sc1NC(=O)OCCCl
InChIInChI=1S/C12H11ClFN3O2S/c1-7-10(17-12(18)19-3-2-13)20-11(16-7)8-4-9(14)6-15-5-8/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyJQNBPAMPZCNLJQ-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 118978089) is 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1nc(-c2cncc(F)c2)sc1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is JQNBPAMPZCNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c1-7-10(17-12(18)19-3-2-13)20-11(16-7)8-4-9(14)6-15-5-8/h4-6H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 315.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 118978089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).