methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate

C8H11ClN2O4S2 — CID 54998123

IUPACmethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C8H11ClN2O4S2/c1-3-11(5-6(12)15-2)17(13,14)7-4-10-8(9)16-7/h4H,3,5H2,1-2H3
InChIKeyWNTAADBQUNTLPH-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.98
Rot. Bonds5

About methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate

methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate (PubChem CID 54998123) has the molecular formula C8H11ClN2O4S2 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate
PubChem CID54998123
Molecular FormulaC8H11ClN2O4S2
Molecular Weight298.77 g/mol
Exact Mass297.98
IUPAC Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C8H11ClN2O4S2/c1-3-11(5-6(12)15-2)17(13,14)7-4-10-8(9)16-7/h4H,3,5H2,1-2H3
InChIKeyWNTAADBQUNTLPH-UHFFFAOYSA-N
XLogP0.98
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate (CID 54998123) is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate?
The InChIKey is WNTAADBQUNTLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S2/c1-3-11(5-6(12)15-2)17(13,14)7-4-10-8(9)16-7/h4H,3,5H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate?
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate has a molecular weight of 298.77 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 54998123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).