methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate

C23H21N3O3S — CID 25341521

IUPACmethyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C23H21N3O3S/c1-25(13-16-8-10-18(11-9-16)22(28)29-2)21(27)12-19-15-30-23-24-20(14-26(19)23)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYRUSGTFRAQVGGZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.05
Rot. Bonds6

About methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate

methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate (PubChem CID 25341521) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate
PubChem CID25341521
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1
InChIInChI=1S/C23H21N3O3S/c1-25(13-16-8-10-18(11-9-16)22(28)29-2)21(27)12-19-15-30-23-24-20(14-26(19)23)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYRUSGTFRAQVGGZ-UHFFFAOYSA-N
XLogP4.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43055397
N-[[4-(methoxymethyl)phenyl]methyl]-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 55615165
methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
CID 47025653
N-benzyl-N-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]propanamide
CID 42788719
N-phenyl-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)-N-prop-2-enylacetamide
CID 52564427
N-[2-[[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]ethyl]benzamide
CID 38231605
N-benzyl-3-methyl-N-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]butanamide
CID 42788730
N-[2-[[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]phenyl]benzamide
CID 55811907
N-[2-(diethylamino)ethyl]-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 7522369
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-ethyl-N-phenylacetamide
CID 121038352
N,N-diethyl-2-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 40509499
N-butyl-2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-phenylacetamide
CID 121038776

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate (CID 25341521) is methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1.
What is the InChIKey of methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate?
The InChIKey is YRUSGTFRAQVGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-25(13-16-8-10-18(11-9-16)22(28)29-2)21(27)12-19-15-30-23-24-20(14-26(19)23)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate?
methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 25341521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).