ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate

C9H13ClN2O4S2 — CID 54969362

IUPACethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1sc(Cl)nc1C
InChIInChI=1S/C9H13ClN2O4S2/c1-4-16-7(13)5-12(3)18(14,15)8-6(2)11-9(10)17-8/h4-5H2,1-3H3
InChIKeyXTXNMTPXTURUDI-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate

ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate (PubChem CID 54969362) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate
PubChem CID54969362
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Nameethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1sc(Cl)nc1C
InChIInChI=1S/C9H13ClN2O4S2/c1-4-16-7(13)5-12(3)18(14,15)8-6(2)11-9(10)17-8/h4-5H2,1-3H3
InChIKeyXTXNMTPXTURUDI-UHFFFAOYSA-N
XLogP1.29
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate (CID 54969362) is ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1sc(Cl)nc1C.
What is the InChIKey of ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate?
The InChIKey is XTXNMTPXTURUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-4-16-7(13)5-12(3)18(14,15)8-6(2)11-9(10)17-8/h4-5H2,1-3H3.
What are the key properties of ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate?
ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate has a molecular weight of 312.80 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 54969362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).