2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C18H14N4O2S2 — CID 1299473

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O2S2/c1-22-17(11-6-7-13-14(8-11)24-10-23-13)20-21-18(22)25-9-16-19-12-4-2-3-5-15(12)26-16/h2-8H,9-10H2,1H3
InChIKeyCHYUQQITEJIZQD-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.11
Rot. Bonds4

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

2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 1299473) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID1299473
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O2S2/c1-22-17(11-6-7-13-14(8-11)24-10-23-13)20-21-18(22)25-9-16-19-12-4-2-3-5-15(12)26-16/h2-8H,9-10H2,1H3
InChIKeyCHYUQQITEJIZQD-UHFFFAOYSA-N
XLogP4.11
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 1299473) is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is CHYUQQITEJIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-22-17(11-6-7-13-14(8-11)24-10-23-13)20-21-18(22)25-9-16-19-12-4-2-3-5-15(12)26-16/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 382.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 1299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).