ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate

C9H13ClN2O3S — CID 57252623

IUPACethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(NC(=O)CCl)=N1
InChIInChI=1S/C9H13ClN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyKOOXOKLKDOBFOO-UHFFFAOYSA-N
MW264.73 g/mol
LogP0.77
Rot. Bonds4

About ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 57252623) has the molecular formula C9H13ClN2O3S and a molecular weight of 264.73 g/mol. Its IUPAC name is ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID57252623
Molecular FormulaC9H13ClN2O3S
Molecular Weight264.73 g/mol
Exact Mass264.03
IUPAC Nameethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(NC(=O)CCl)=N1
InChIInChI=1S/C9H13ClN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyKOOXOKLKDOBFOO-UHFFFAOYSA-N
XLogP0.77
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 50.77
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 ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 57252623) is ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate is CCOC(=O)CC1CSC(NC(=O)CCl)=N1.
What is the InChIKey of ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is KOOXOKLKDOBFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3S/c1-2-15-8(14)3-6-5-16-9(11-6)12-7(13)4-10/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 264.73 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-chloroacetyl)amino]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 57252623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).