dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C19H22N2O5S2 — CID 5137695

IUPACdimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-19(2,3)14-9-27-18(21-14)28-10-15(22)20-13-8-11(16(23)25-4)6-7-12(13)17(24)26-5/h6-9H,10H2,1-5H3,(H,20,22)
InChIKeyFWAOMLBTYQCUDP-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.74
Rot. Bonds6

About dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 5137695) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID5137695
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namedimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C(C)(C)C)cs2)c1
InChIInChI=1S/C19H22N2O5S2/c1-19(2,3)14-9-27-18(21-14)28-10-15(22)20-13-8-11(16(23)25-4)6-7-12(13)17(24)26-5/h6-9H,10H2,1-5H3,(H,20,22)
InChIKeyFWAOMLBTYQCUDP-UHFFFAOYSA-N
XLogP3.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3967707
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-chloro-3,5-dimethoxyphenyl)acetamide
CID 3331499
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19644234
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3347675
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 135667329
dimethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19721247
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylethanone
CID 4986220

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 5137695) is dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C(C)(C)C)cs2)c1.
What is the InChIKey of dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FWAOMLBTYQCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-19(2,3)14-9-27-18(21-14)28-10-15(22)20-13-8-11(16(23)25-4)6-7-12(13)17(24)26-5/h6-9H,10H2,1-5H3,(H,20,22).
What are the key properties of dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 5137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).