dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate

C22H21N3O7S — CID 16955122

IUPACdimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC)cc3OC)n2)c1
InChIInChI=1S/C22H21N3O7S/c1-29-13-6-8-15(18(10-13)30-2)24-22-25-17(11-33-22)19(26)23-16-9-12(20(27)31-3)5-7-14(16)21(28)32-4/h5-11H,1-4H3,(H,23,26)(H,24,25)
InChIKeyBJXRYICFNGYJGT-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.73
Rot. Bonds8

About dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 16955122) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID16955122
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Namedimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC)cc3OC)n2)c1
InChIInChI=1S/C22H21N3O7S/c1-29-13-6-8-15(18(10-13)30-2)24-22-25-17(11-33-22)19(26)23-16-9-12(20(27)31-3)5-7-14(16)21(28)32-4/h5-11H,1-4H3,(H,23,26)(H,24,25)
InChIKeyBJXRYICFNGYJGT-UHFFFAOYSA-N
XLogP3.73
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

2-(2,4-dimethoxyanilino)-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16955084
dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955297
N-(2-carbamoylphenyl)-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955163
2-(2,4-dimethoxyanilino)-N-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 16955157
2-(2,4-dimethoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16955025
2-(2,4-dimethoxyanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16955129
N-cyclododecyl-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16845047
N-cyclohexyl-2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955034
2-(2,4-dimethoxyanilino)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 16955044
N-(2,5-dimethoxyphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506217
2-[(3,5-dimethoxybenzoyl)amino]-N-(2,5-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16915286
N-[4-[2-(2,4-dimethoxyanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 1092446

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate (CID 16955122) is dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2csc(Nc3ccc(OC)cc3OC)n2)c1.
What is the InChIKey of dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is BJXRYICFNGYJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-29-13-6-8-15(18(10-13)30-2)24-22-25-17(11-33-22)19(26)23-16-9-12(20(27)31-3)5-7-14(16)21(28)32-4/h5-11H,1-4H3,(H,23,26)(H,24,25).
What are the key properties of dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 16955122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).