(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C12H14N4O3S — CID 103103308

IUPAC(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC(N)=O)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-2-15(7-9(13)17)11-8(3-4-10(18)19)16-5-6-20-12(16)14-11/h3-6H,2,7H2,1H3,(H2,13,17)(H,18,19)/b4-3+
InChIKeyDWVMESZGVJNDMZ-ONEGZZNKSA-N
MW294.34 g/mol
LogP0.81
Rot. Bonds6

About (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 103103308) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID103103308
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCN(CC(N)=O)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-2-15(7-9(13)17)11-8(3-4-10(18)19)16-5-6-20-12(16)14-11/h3-6H,2,7H2,1H3,(H2,13,17)(H,18,19)/b4-3+
InChIKeyDWVMESZGVJNDMZ-ONEGZZNKSA-N
XLogP0.81
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475756
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475821
(E)-3-[6-[methyl(propyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475804
2-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)-(2-methylpropyl)amino]acetamide
CID 55003155
3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76904438
2-[[5-(aminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-(2-amino-2-oxoethyl)amino]acetamide
CID 62923504
2-[(2-amino-2-oxoethyl)-[5-(hydroxymethyl)imidazo[2,1-b][1,3]thiazol-6-yl]amino]acetamide
CID 62923863
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 61236656
N,N-diethyl-2-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)-methylamino]acetamide
CID 61451158
(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780597
2-[ethyl-[5-(hydroxymethyl)imidazo[2,1-b][1,3]thiazol-6-yl]amino]-N,N-dimethylacetamide
CID 61449141

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 103103308) is (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CCN(CC(N)=O)c1nc2sccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DWVMESZGVJNDMZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-15(7-9(13)17)11-8(3-4-10(18)19)16-5-6-20-12(16)14-11/h3-6H,2,7H2,1H3,(H2,13,17)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103103308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).