dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate

C22H16FN3O5S — CID 42270390

IUPACdimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc3nc(-c4ccc(F)cc4)cn23)c1
InChIInChI=1S/C22H16FN3O5S/c1-30-20(28)13-5-8-15(21(29)31-2)16(9-13)24-19(27)18-11-32-22-25-17(10-26(18)22)12-3-6-14(23)7-4-12/h3-11H,1-2H3,(H,24,27)
InChIKeyGJFUIHGDLDQZIO-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.03
Rot. Bonds5

About dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 42270390) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID42270390
Molecular FormulaC22H16FN3O5S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Namedimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc3nc(-c4ccc(F)cc4)cn23)c1
InChIInChI=1S/C22H16FN3O5S/c1-30-20(28)13-5-8-15(21(29)31-2)16(9-13)24-19(27)18-11-32-22-25-17(10-26(18)22)12-3-6-14(23)7-4-12/h3-11H,1-2H3,(H,24,27)
InChIKeyGJFUIHGDLDQZIO-UHFFFAOYSA-N
XLogP4.03
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

N-(4-fluorophenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271703
N-(3-chloro-2-methylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270429
N-(4-bromophenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270425
6-(4-fluorophenyl)-N-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270471
N-(5-chloro-2-methylphenyl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270583
ethyl 4-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzoate
CID 42271723
N-(3-ethoxypropyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270327
6-(4-methylphenyl)-N-(2,4,6-trimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271756
6-(4-methoxyphenyl)-N-(2-phenylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270687
N-(3-methoxyphenyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271413
N-(2-methoxyphenyl)-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270820
methyl (2S)-2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3-phenylpropanoate
CID 42457098

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 42270390) is dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc3nc(-c4ccc(F)cc4)cn23)c1.
What is the InChIKey of dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is GJFUIHGDLDQZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c1-30-20(28)13-5-8-15(21(29)31-2)16(9-13)24-19(27)18-11-32-22-25-17(10-26(18)22)12-3-6-14(23)7-4-12/h3-11H,1-2H3,(H,24,27).
What are the key properties of dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 453.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 42270390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).