(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide

C17H16ClN3OS2 — CID 36784453

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCSc1ccc(CN(C)C(=O)/C=C/c2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C17H16ClN3OS2/c1-20(11-12-3-5-13(23-2)6-4-12)15(22)8-7-14-16(18)19-17-21(14)9-10-24-17/h3-10H,11H2,1-2H3/b8-7+
InChIKeyGPHBUGXEHCUDJA-BQYQJAHWSA-N
MW377.92 g/mol
LogP4.44
Rot. Bonds5

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (PubChem CID 36784453) has the molecular formula C17H16ClN3OS2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
PubChem CID36784453
Molecular FormulaC17H16ClN3OS2
Molecular Weight377.92 g/mol
Exact Mass377.04
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCSc1ccc(CN(C)C(=O)/C=C/c2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C17H16ClN3OS2/c1-20(11-12-3-5-13(23-2)6-4-12)15(22)8-7-14-16(18)19-17-21(14)9-10-24-17/h3-10H,11H2,1-2H3/b8-7+
InChIKeyGPHBUGXEHCUDJA-BQYQJAHWSA-N
XLogP4.44
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 78768505
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 77045816
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(2-methylpropyl)prop-2-enamide
CID 47163397
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylprop-2-enamide
CID 79291152
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[2-(diethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 39947749
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51143622
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
CID 36676334
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38274370
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 37345011
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 34864567
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484172

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (CID 36784453) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is CSc1ccc(CN(C)C(=O)/C=C/c2c(Cl)nc3sccn23)cc1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The InChIKey is GPHBUGXEHCUDJA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16ClN3OS2/c1-20(11-12-3-5-13(23-2)6-4-12)15(22)8-7-14-16(18)19-17-21(14)9-10-24-17/h3-10H,11H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide has a molecular weight of 377.92 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 36784453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).