ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate

C22H22N4O4S2 — CID 16800768

IUPACethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4S2/c1-4-30-20(27)14(2)31-21-24-23-19(26(21)15-9-11-16(29-3)12-10-15)13-25-17-7-5-6-8-18(17)32-22(25)28/h5-12,14H,4,13H2,1-3H3
InChIKeyXUCXCADQIKDWRY-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.74
Rot. Bonds8

About ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 16800768) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID16800768
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Nameethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O4S2/c1-4-30-20(27)14(2)31-21-24-23-19(26(21)15-9-11-16(29-3)12-10-15)13-25-17-7-5-6-8-18(17)32-22(25)28/h5-12,14H,4,13H2,1-3H3
InChIKeyXUCXCADQIKDWRY-UHFFFAOYSA-N
XLogP3.74
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 18553966
ethyl (2S)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 41044132
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5052338
3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 18553823
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3700272
N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18553839
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 16800768) is ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is XUCXCADQIKDWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-4-30-20(27)14(2)31-21-24-23-19(26(21)15-9-11-16(29-3)12-10-15)13-25-17-7-5-6-8-18(17)32-22(25)28/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 470.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 16800768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).