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

C13H16N4O3S — CID 43475821

IUPAC(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCN(C)C(=O)CN(C)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-15(2)10(18)8-16(3)12-9(4-5-11(19)20)17-6-7-21-13(17)14-12/h4-7H,8H2,1-3H3,(H,19,20)/b5-4+
InChIKeyOCMUVWMIVLZOFY-SNAWJCMRSA-N
MW308.36 g/mol
LogP1.02
Rot. Bonds5

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

(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 43475821) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID43475821
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCN(C)C(=O)CN(C)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-15(2)10(18)8-16(3)12-9(4-5-11(19)20)17-6-7-21-13(17)14-12/h4-7H,8H2,1-3H3,(H,19,20)/b5-4+
InChIKeyOCMUVWMIVLZOFY-SNAWJCMRSA-N
XLogP1.02
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[6-[methyl(propyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475804
(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 103103308
(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475756
6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 43475814
N,N-diethyl-2-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)-methylamino]acetamide
CID 61451158
3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76904438
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780597
3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 61236656
2-[ethyl-[5-(hydroxymethyl)imidazo[2,1-b][1,3]thiazol-6-yl]amino]-N,N-dimethylacetamide
CID 61449141
3-[6-(4-methylcyclohexyl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 57374437
(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 43475821) is (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CN(C)C(=O)CN(C)c1nc2sccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is OCMUVWMIVLZOFY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-15(2)10(18)8-16(3)12-9(4-5-11(19)20)17-6-7-21-13(17)14-12/h4-7H,8H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 43475821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).