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

C21H20N4O3S2 — CID 5308591

IUPACethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C
InChIInChI=1S/C21H20N4O3S2/c1-3-28-19(26)13-29-20-23-22-18(25(20)15-9-5-4-8-14(15)2)12-24-16-10-6-7-11-17(16)30-21(24)27/h4-11H,3,12-13H2,1-2H3
InChIKeyBAPULDMHDZMORO-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 5308591) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID5308591
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C
InChIInChI=1S/C21H20N4O3S2/c1-3-28-19(26)13-29-20-23-22-18(25(20)15-9-5-4-8-14(15)2)12-24-16-10-6-7-11-17(16)30-21(24)27/h4-11H,3,12-13H2,1-2H3
InChIKeyBAPULDMHDZMORO-UHFFFAOYSA-N
XLogP3.66
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 5308591) is ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C.
What is the InChIKey of ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BAPULDMHDZMORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-28-19(26)13-29-20-23-22-18(25(20)15-9-5-4-8-14(15)2)12-24-16-10-6-7-11-17(16)30-21(24)27/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 440.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 5308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).