dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate

C14H13N3O5S — CID 54503967

IUPACdimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1
InChIInChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20)
InChIKeyYEKCHVSUQFWYKO-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.93
Rot. Bonds4

About dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 54503967) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate
PubChem CID54503967
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Namedimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1
InChIInChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20)
InChIKeyYEKCHVSUQFWYKO-UHFFFAOYSA-N
XLogP1.93
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate
CID 91370954
methyl 3-[[methyl(1,3-thiazol-2-yl)amino]methyl]thiophene-2-carboxylate
CID 167880953
N'-hydroxy-3-[methyl(1,3-thiazol-2-yl)amino]benzenecarboximidamide
CID 76979406
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
2-tert-butyl-1,1-bis(1,3-thiazol-2-yl)guanidine
CID 53471094
1-[5-chloro-2-(2-chlorophenoxy)phenyl]-1-(1,3-thiazol-2-yl)urea
CID 174475178
2-methoxy-N-phenyl-N-(1,3-thiazol-2-yl)benzamide
CID 68547683
methyl 4-[2-(1,3-thiazol-2-yl)propan-2-yl]benzoate
CID 67257411
ethyl N-amino-N-(1,3-thiazol-2-yl)carbamate
CID 175372903
1-[2-(benzenesulfonyl)phenyl]-1-(1,3-thiazol-2-yl)urea
CID 118362143
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
CID 113326121

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate (CID 54503967) is dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N(C(N)=O)c2nccs2)c1.
What is the InChIKey of dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is YEKCHVSUQFWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-21-11(18)8-5-9(12(19)22-2)7-10(6-8)17(13(15)20)14-16-3-4-23-14/h3-7H,1-2H3,(H2,15,20).
What are the key properties of dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 335.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[carbamoyl(1,3-thiazol-2-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 54503967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).