methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate

C8H11ClN2O4S2 — CID 55002183

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C8H11ClN2O4S2/c1-11(4-3-6(12)15-2)17(13,14)7-5-10-8(9)16-7/h5H,3-4H2,1-2H3
InChIKeyMQOOTJJXCGYIOR-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.98
Rot. Bonds5

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

methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate (PubChem CID 55002183) has the molecular formula C8H11ClN2O4S2 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate
PubChem CID55002183
Molecular FormulaC8H11ClN2O4S2
Molecular Weight298.77 g/mol
Exact Mass297.98
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C8H11ClN2O4S2/c1-11(4-3-6(12)15-2)17(13,14)7-5-10-8(9)16-7/h5H,3-4H2,1-2H3
InChIKeyMQOOTJJXCGYIOR-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 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate (CID 55002183) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate?
The InChIKey is MQOOTJJXCGYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S2/c1-11(4-3-6(12)15-2)17(13,14)7-5-10-8(9)16-7/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate 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 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 55002183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).