methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate

C10H12N2O2S2 — CID 3542162

IUPACmethyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate
SMILESCOC(=O)CCSCc1cn2ccsc2n1
InChIInChI=1S/C10H12N2O2S2/c1-14-9(13)2-4-15-7-8-6-12-3-5-16-10(12)11-8/h3,5-6H,2,4,7H2,1H3
InChIKeyUTBSIURRVMWODU-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate

methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate (PubChem CID 3542162) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate
PubChem CID3542162
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Namemethyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate
SMILESCOC(=O)CCSCc1cn2ccsc2n1
InChIInChI=1S/C10H12N2O2S2/c1-14-9(13)2-4-15-7-8-6-12-3-5-16-10(12)11-8/h3,5-6H,2,4,7H2,1H3
InChIKeyUTBSIURRVMWODU-UHFFFAOYSA-N
XLogP2.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate (CID 3542162) is methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate is COC(=O)CCSCc1cn2ccsc2n1.
What is the InChIKey of methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate?
The InChIKey is UTBSIURRVMWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-14-9(13)2-4-15-7-8-6-12-3-5-16-10(12)11-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate?
methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate has a molecular weight of 256.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 3542162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).