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

C9H13ClN2O4S2 — CID 61046500

IUPACmethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-6(2)12(5-7(13)16-3)18(14,15)8-4-11-9(10)17-8/h4,6H,5H2,1-3H3
InChIKeyPWFLFQGRQNCJGI-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.37
Rot. Bonds5

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

methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 61046500) 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-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate
PubChem CID61046500
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Namemethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-6(2)12(5-7(13)16-3)18(14,15)8-4-11-9(10)17-8/h4,6H,5H2,1-3H3
InChIKeyPWFLFQGRQNCJGI-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate (CID 61046500) is methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is PWFLFQGRQNCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-6(2)12(5-7(13)16-3)18(14,15)8-4-11-9(10)17-8/h4,6H,5H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 312.80 g/mol, XLogP of 1.37, 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-propan-2-ylamino]acetate is sourced from PubChem (CID 61046500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).