(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C18H18N2O3S — CID 39196050

IUPAC(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCc1c(C)sc2nc(-c3cccc(OC)c3)c(/C=C/C(=O)O)n12
InChIInChI=1S/C18H18N2O3S/c1-4-14-11(2)24-18-19-17(12-6-5-7-13(10-12)23-3)15(20(14)18)8-9-16(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b9-8+
InChIKeyDCVXVYIMYRUUTP-CMDGGOBGSA-N
MW342.42 g/mol
LogP4.04
Rot. Bonds5

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

(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 39196050) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID39196050
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCc1c(C)sc2nc(-c3cccc(OC)c3)c(/C=C/C(=O)O)n12
InChIInChI=1S/C18H18N2O3S/c1-4-14-11(2)24-18-19-17(12-6-5-7-13(10-12)23-3)15(20(14)18)8-9-16(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b9-8+
InChIKeyDCVXVYIMYRUUTP-CMDGGOBGSA-N
XLogP4.04
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.04
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

3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-amine
CID 82068817
3-(3,4-dimethylphenyl)-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198689
(E)-3-[2-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023667
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272
2-[2-ethyl-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069372
(E)-3-[2-(3-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]prop-2-enoic acid
CID 82300310
(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196340
(E)-3-[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023768
(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052
ethyl 5-[(2-chlorophenyl)methylamino]-6-(3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate;hydrochloride
CID 146062430
[2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961529
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 39196050) is (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CCc1c(C)sc2nc(-c3cccc(OC)c3)c(/C=C/C(=O)O)n12.
What is the InChIKey of (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is DCVXVYIMYRUUTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-14-11(2)24-18-19-17(12-6-5-7-13(10-12)23-3)15(20(14)18)8-9-16(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 342.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethyl-6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 39196050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).