5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide

C13H22Br2N2O2S — CID 126467975

IUPAC5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide
SMILESBr.Br.CCCC1CC(C)(c2csc(NCC)n2)OC1=O
InChIInChI=1S/C13H20N2O2S.2BrH/c1-4-6-9-7-13(3,17-11(9)16)10-8-18-12(15-10)14-5-2;;/h8-9H,4-7H2,1-3H3,(H,14,15);2*1H
InChIKeyBVYUNOSFLGCNCK-UHFFFAOYSA-N
MW430.21 g/mol
LogP4.31
Rot. Bonds5

About 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide

5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide (PubChem CID 126467975) has the molecular formula C13H22Br2N2O2S and a molecular weight of 430.21 g/mol. Its IUPAC name is 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide.

Molecular Properties

Compound Name5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide
PubChem CID126467975
Molecular FormulaC13H22Br2N2O2S
Molecular Weight430.21 g/mol
Exact Mass427.98
IUPAC Name5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide
SMILESBr.Br.CCCC1CC(C)(c2csc(NCC)n2)OC1=O
InChIInChI=1S/C13H20N2O2S.2BrH/c1-4-6-9-7-13(3,17-11(9)16)10-8-18-12(15-10)14-5-2;;/h8-9H,4-7H2,1-3H3,(H,14,15);2*1H
InChIKeyBVYUNOSFLGCNCK-UHFFFAOYSA-N
XLogP4.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide?
The IUPAC name of 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide (CID 126467975) is 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide.
What is the SMILES notation for 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide?
The canonical SMILES for 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide is Br.Br.CCCC1CC(C)(c2csc(NCC)n2)OC1=O.
What is the InChIKey of 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide?
The InChIKey is BVYUNOSFLGCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.2BrH/c1-4-6-9-7-13(3,17-11(9)16)10-8-18-12(15-10)14-5-2;;/h8-9H,4-7H2,1-3H3,(H,14,15);2*1H.
What are the key properties of 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide?
5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide has a molecular weight of 430.21 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)-1,3-thiazol-4-yl]-5-methyl-3-propyloxolan-2-one;dihydrobromide is sourced from PubChem (CID 126467975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).