2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide

C9H11ClN2OS — CID 16767954

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C9H11ClN2OS/c1-2-3-11-8(13)4-9-12-7(5-10)6-14-9/h2,6H,1,3-5H2,(H,11,13)
InChIKeyGXNWIKZWMZUKSR-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.73
Rot. Bonds5

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide (PubChem CID 16767954) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
PubChem CID16767954
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C9H11ClN2OS/c1-2-3-11-8(13)4-9-12-7(5-10)6-14-9/h2,6H,1,3-5H2,(H,11,13)
InChIKeyGXNWIKZWMZUKSR-UHFFFAOYSA-N
XLogP1.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide (CID 16767954) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The InChIKey is GXNWIKZWMZUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-2-3-11-8(13)4-9-12-7(5-10)6-14-9/h2,6H,1,3-5H2,(H,11,13).
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide has a molecular weight of 230.72 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 16767954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).