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

C9H13ClN2O4S2 — CID 61046876

IUPACmethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-3-4-12(6-7(13)16-2)18(14,15)8-5-11-9(10)17-8/h5H,3-4,6H2,1-2H3
InChIKeyCKYDZUJCCXTAQT-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.37
Rot. Bonds6

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

methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate (PubChem CID 61046876) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate
PubChem CID61046876
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-3-4-12(6-7(13)16-2)18(14,15)8-5-11-9(10)17-8/h5H,3-4,6H2,1-2H3
InChIKeyCKYDZUJCCXTAQT-UHFFFAOYSA-N
XLogP1.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.37
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-propylamino]acetate?
The IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate (CID 61046876) is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate?
The InChIKey is CKYDZUJCCXTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-3-4-12(6-7(13)16-2)18(14,15)8-5-11-9(10)17-8/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate?
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propylamino]acetate has a molecular weight of 312.80 g/mol, XLogP of 1.37, 6 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-propylamino]acetate is sourced from PubChem (CID 61046876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).