methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate

C13H19N3O3S2 — CID 63809605

IUPACmethyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate
SMILESCOCCNCc1c(SCCC(=O)OC)nc2sccn12
InChIInChI=1S/C13H19N3O3S2/c1-18-6-4-14-9-10-12(20-7-3-11(17)19-2)15-13-16(10)5-8-21-13/h5,8,14H,3-4,6-7,9H2,1-2H3
InChIKeyWFQMLCQKYNCWTJ-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.79
Rot. Bonds9

About methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate

methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate (PubChem CID 63809605) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate
PubChem CID63809605
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Namemethyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate
SMILESCOCCNCc1c(SCCC(=O)OC)nc2sccn12
InChIInChI=1S/C13H19N3O3S2/c1-18-6-4-14-9-10-12(20-7-3-11(17)19-2)15-13-16(10)5-8-21-13/h5,8,14H,3-4,6-7,9H2,1-2H3
InChIKeyWFQMLCQKYNCWTJ-UHFFFAOYSA-N
XLogP1.79
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate (CID 63809605) is methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate is COCCNCc1c(SCCC(=O)OC)nc2sccn12.
What is the InChIKey of methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate?
The InChIKey is WFQMLCQKYNCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-18-6-4-14-9-10-12(20-7-3-11(17)19-2)15-13-16(10)5-8-21-13/h5,8,14H,3-4,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate?
methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate has a molecular weight of 329.45 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2-methoxyethylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanylpropanoate is sourced from PubChem (CID 63809605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).