2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C19H18N4OS2 — CID 4800149

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H18N4OS2/c1-3-23-18(13-8-4-6-10-15(13)24-2)21-22-19(23)25-12-17-20-14-9-5-7-11-16(14)26-17/h4-11H,3,12H2,1-2H3
InChIKeyZZIOOKFGSKVWFD-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.88
Rot. Bonds6

About 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 4800149) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID4800149
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H18N4OS2/c1-3-23-18(13-8-4-6-10-15(13)24-2)21-22-19(23)25-12-17-20-14-9-5-7-11-16(14)26-17/h4-11H,3,12H2,1-2H3
InChIKeyZZIOOKFGSKVWFD-UHFFFAOYSA-N
XLogP4.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 4800149) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is CCn1c(SCc2nc3ccccc3s2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is ZZIOOKFGSKVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-3-23-18(13-8-4-6-10-15(13)24-2)21-22-19(23)25-12-17-20-14-9-5-7-11-16(14)26-17/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 382.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 4800149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).