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

C9H11ClN2O3S — CID 141032549

IUPAC2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid
SMILESCCc1sc(NC(=O)CCl)nc1CC(=O)O
InChIInChI=1S/C9H11ClN2O3S/c1-2-6-5(3-8(14)15)11-9(16-6)12-7(13)4-10/h2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyBPZPSDJRSXCOEW-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.51
Rot. Bonds5

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

2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 141032549) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid
PubChem CID141032549
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid
SMILESCCc1sc(NC(=O)CCl)nc1CC(=O)O
InChIInChI=1S/C9H11ClN2O3S/c1-2-6-5(3-8(14)15)11-9(16-6)12-7(13)4-10/h2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyBPZPSDJRSXCOEW-UHFFFAOYSA-N
XLogP1.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid (CID 141032549) is 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid is CCc1sc(NC(=O)CCl)nc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BPZPSDJRSXCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-2-6-5(3-8(14)15)11-9(16-6)12-7(13)4-10/h2-4H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 262.72 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-5-ethyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 141032549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).