(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid

C14H16N2O2S — CID 82035118

IUPAC(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid
SMILESCc1nc2sc3c(n2c1/C=C/C(=O)O)CCC(C)C3
InChIInChI=1S/C14H16N2O2S/c1-8-3-4-11-12(7-8)19-14-15-9(2)10(16(11)14)5-6-13(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+
InChIKeyVOICNUPQUYVQQD-AATRIKPKSA-N
MW276.36 g/mol
LogP2.93
Rot. Bonds2

About (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid

(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid (PubChem CID 82035118) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid
PubChem CID82035118
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid
SMILESCc1nc2sc3c(n2c1/C=C/C(=O)O)CCC(C)C3
InChIInChI=1S/C14H16N2O2S/c1-8-3-4-11-12(7-8)19-14-15-9(2)10(16(11)14)5-6-13(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+
InChIKeyVOICNUPQUYVQQD-AATRIKPKSA-N
XLogP2.93
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-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-(2,3,6-trimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
CID 39196124
2-(4-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036084
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
4-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)butanoic acid
CID 82166743
(E)-3-(7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
CID 6225319
2-(2,5-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036334
6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036030
(E)-3-[4-methyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427524
(E)-3-(6-methyl-3-thiophen-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
CID 39196288
(E)-3-[4-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82427705
6-tert-butyl-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036144
(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-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid (CID 82035118) is (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid is Cc1nc2sc3c(n2c1/C=C/C(=O)O)CCC(C)C3.
What is the InChIKey of (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid?
The InChIKey is VOICNUPQUYVQQD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8-3-4-11-12(7-8)19-14-15-9(2)10(16(11)14)5-6-13(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid?
(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 82035118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).