(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C17H16N2O3S — CID 39196340

IUPAC(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc3scc(C)n3c2/C=C/C(=O)O)cc1C
InChIInChI=1S/C17H16N2O3S/c1-10-8-12(4-6-14(10)22-3)16-13(5-7-15(20)21)19-11(2)9-23-17(19)18-16/h4-9H,1-3H3,(H,20,21)/b7-5+
InChIKeyNBCDMKAGCMXRFW-FNORWQNLSA-N
MW328.39 g/mol
LogP3.79
Rot. Bonds4

About (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196340) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196340
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2nc3scc(C)n3c2/C=C/C(=O)O)cc1C
InChIInChI=1S/C17H16N2O3S/c1-10-8-12(4-6-14(10)22-3)16-13(5-7-15(20)21)19-11(2)9-23-17(19)18-16/h4-9H,1-3H3,(H,20,21)/b7-5+
InChIKeyNBCDMKAGCMXRFW-FNORWQNLSA-N
XLogP3.79
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
CID 93210519
3-(4-methoxy-3-methylphenyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198880
6-(4-methoxy-3-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 3421467
3-methyl-6-naphthalen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39080225
(Z)-3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908070
3-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2756936
(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196050
3-(4-methoxy-3-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82061970
(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82446331
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
2-(4-methoxy-3-methylphenyl)-3,5-dimethylimidazo[1,2-a]pyridin-8-amine
CID 82060050
(E)-3-[5-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 39195853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196340) is (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is COc1ccc(-c2nc3scc(C)n3c2/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is NBCDMKAGCMXRFW-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-8-12(4-6-14(10)22-3)16-13(5-7-15(20)21)19-11(2)9-23-17(19)18-16/h4-9H,1-3H3,(H,20,21)/b7-5+.
What are the key properties of (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).