methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate

C21H17N3O3S — CID 3237369

IUPACmethyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-18(19(25)22-16-10-8-15(9-11-16)20(26)27-2)28-21-23-17(12-24(13)21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,25)
InChIKeyIZKCOKXYSNMZPX-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.41
Rot. Bonds4

About methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate

methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate (PubChem CID 3237369) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
PubChem CID3237369
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-18(19(25)22-16-10-8-15(9-11-16)20(26)27-2)28-21-23-17(12-24(13)21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,25)
InChIKeyIZKCOKXYSNMZPX-UHFFFAOYSA-N
XLogP4.41
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
N-isopropyl-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3241505
6-(4-methoxyphenyl)-3-methyl-N-(6-methylpyridin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3242860
N-tert-butyl-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 5158449
6-(4-methoxyphenyl)-3-methyl-N-pyridin-4-ylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 5310246
N-ethyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018508
N-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 16029652
N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 16029654
2-(3-Benzo[d]imidazo[2,1-b]thiazol-2-yl-propionylamino)-benzoic acid
CID 42625213
propan-2-yl 4-[[(2S)-1-[(2,7-dimethylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 71455967
propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 71459690
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 162670567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate (CID 3237369) is methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1.
What is the InChIKey of methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The InChIKey is IZKCOKXYSNMZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-18(19(25)22-16-10-8-15(9-11-16)20(26)27-2)28-21-23-17(12-24(13)21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,25).
What are the key properties of methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).