dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate

C14H12N2O5S — CID 84554958

IUPACdimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cscn2)cc(C(=O)OC)c1
InChIInChI=1S/C14H12N2O5S/c1-20-13(18)8-3-9(14(19)21-2)5-10(4-8)16-12(17)11-6-22-7-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyYHTJCSWYCQMIIA-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.97
Rot. Bonds4

About dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate

dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate (PubChem CID 84554958) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate
PubChem CID84554958
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Namedimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cscn2)cc(C(=O)OC)c1
InChIInChI=1S/C14H12N2O5S/c1-20-13(18)8-3-9(14(19)21-2)5-10(4-8)16-12(17)11-6-22-7-15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyYHTJCSWYCQMIIA-UHFFFAOYSA-N
XLogP1.97
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-(3-amino-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 63024254
methyl 2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 110471808
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55143046
2-methylpropyl 4-(1,3-thiazole-4-carbonylamino)benzoate
CID 110437401
N-(2-chloro-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55143825
N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63048189
N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 62045147

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate (CID 84554958) is dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cscn2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate?
The InChIKey is YHTJCSWYCQMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-20-13(18)8-3-9(14(19)21-2)5-10(4-8)16-12(17)11-6-22-7-15-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate has a molecular weight of 320.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 84554958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).