2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid

C12H15N3O4S2 — CID 115332428

IUPAC2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cn2ccsc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S2/c16-11(17)7-15(10-1-4-21(18,19)8-10)6-9-5-14-2-3-20-12(14)13-9/h2-3,5,10H,1,4,6-8H2,(H,16,17)
InChIKeyLYROHNOAQROJMV-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.47
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid (PubChem CID 115332428) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid
PubChem CID115332428
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cn2ccsc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S2/c16-11(17)7-15(10-1-4-21(18,19)8-10)6-9-5-14-2-3-20-12(14)13-9/h2-3,5,10H,1,4,6-8H2,(H,16,17)
InChIKeyLYROHNOAQROJMV-UHFFFAOYSA-N
XLogP0.47
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

(3R)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 125168450
1-(1,1-dioxothiolan-3-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111142197
N'-cyclopentyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethane-1,2-diamine
CID 113288909
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
2-[imidazo[2,1-b][1,3]thiazol-6-ylmethyl(methyl)amino]propanoic acid
CID 115332453
2-[(1,1-dioxothiolan-3-yl)-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 60840065
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
N-benzyl-N-cyclopropyl-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 38252253
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid (CID 115332428) is 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid is O=C(O)CN(Cc1cn2ccsc2n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid?
The InChIKey is LYROHNOAQROJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c16-11(17)7-15(10-1-4-21(18,19)8-10)6-9-5-14-2-3-20-12(14)13-9/h2-3,5,10H,1,4,6-8H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid is sourced from PubChem (CID 115332428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).