methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C22H22N2O5S2 — CID 16899737

IUPACmethyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-27-18-8-14(9-19(11-18)28-2)12-30-22-24-17(13-31-22)10-20(25)23-16-6-4-15(5-7-16)21(26)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,25)
InChIKeyHQCCBBAVGVEVQX-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.42
Rot. Bonds9

About methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 16899737) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID16899737
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Namemethyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)cc1
InChIInChI=1S/C22H22N2O5S2/c1-27-18-8-14(9-19(11-18)28-2)12-30-22-24-17(13-31-22)10-20(25)23-16-6-4-15(5-7-16)21(26)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,25)
InChIKeyHQCCBBAVGVEVQX-UHFFFAOYSA-N
XLogP4.42
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899743
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 16839657
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16900109
N-(2,5-dimethoxyphenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899746
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16900699
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16899982
N-(4-acetylphenyl)-2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900113
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
N-ethyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 16899737) is methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is HQCCBBAVGVEVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-27-18-8-14(9-19(11-18)28-2)12-30-22-24-17(13-31-22)10-20(25)23-16-6-4-15(5-7-16)21(26)29-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 458.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16899737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).