N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide

C12H19ClN2OS — CID 43138059

IUPACN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-5-6-15(4-2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3
InChIKeyFNELYICGWLZRQA-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.07
Rot. Bonds7

About N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide

N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 43138059) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID43138059
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC NameN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-5-6-15(4-2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3
InChIKeyFNELYICGWLZRQA-UHFFFAOYSA-N
XLogP3.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide (CID 43138059) is N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide is CCCCN(CC)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is FNELYICGWLZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-3-5-6-15(4-2)12(16)7-11-14-10(8-13)9-17-11/h9H,3-8H2,1-2H3.
What are the key properties of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide?
N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 274.82 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 43138059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).