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

C9H13ClN2O4S2 — CID 61046283

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-6(8(13)16-3)5-12(2)18(14,15)7-4-11-9(10)17-7/h4,6H,5H2,1-3H3
InChIKeyOOADQSZHXGWFIS-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.23
Rot. Bonds5

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

methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 61046283) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID61046283
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-6(8(13)16-3)5-12(2)18(14,15)7-4-11-9(10)17-7/h4,6H,5H2,1-3H3
InChIKeyOOADQSZHXGWFIS-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate (CID 61046283) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is OOADQSZHXGWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-6(8(13)16-3)5-12(2)18(14,15)7-4-11-9(10)17-7/h4,6H,5H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 312.80 g/mol, XLogP of 1.23, 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]-2-methylpropanoate is sourced from PubChem (CID 61046283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).