methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

C9H11ClN2O4S2 — CID 43473957

IUPACmethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H11ClN2O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3
InChIKeyDINCWKSXOVCBJC-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.12
Rot. Bonds3

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

methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 43473957) has the molecular formula C9H11ClN2O4S2 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID43473957
Molecular FormulaC9H11ClN2O4S2
Molecular Weight310.78 g/mol
Exact Mass309.98
IUPAC Namemethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cnc(Cl)s1
InChIInChI=1S/C9H11ClN2O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3
InChIKeyDINCWKSXOVCBJC-UHFFFAOYSA-N
XLogP1.12
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 43473957) is methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1cnc(Cl)s1.
What is the InChIKey of methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is DINCWKSXOVCBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S2/c1-16-8(13)6-3-2-4-12(6)18(14,15)7-5-11-9(10)17-7/h5-6H,2-4H2,1H3.
What are the key properties of methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43473957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).