6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole

C18H16N2OS2 — CID 1243621

IUPAC6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1
InChIInChI=1S/C18H16N2OS2/c1-2-21-13-7-8-16-17(9-13)23-18(20-16)22-11-12-10-19-15-6-4-3-5-14(12)15/h3-10,19H,2,11H2,1H3
InChIKeyDHJKSJBBCUYKDU-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.47
Rot. Bonds5

About 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole

6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 1243621) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID1243621
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1
InChIInChI=1S/C18H16N2OS2/c1-2-21-13-7-8-16-17(9-13)23-18(20-16)22-11-12-10-19-15-6-4-3-5-14(12)15/h3-10,19H,2,11H2,1H3
InChIKeyDHJKSJBBCUYKDU-UHFFFAOYSA-N
XLogP5.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole (CID 1243621) is 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole is CCOc1ccc2nc(SCc3c[nH]c4ccccc34)sc2c1.
What is the InChIKey of 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is DHJKSJBBCUYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-2-21-13-7-8-16-17(9-13)23-18(20-16)22-11-12-10-19-15-6-4-3-5-14(12)15/h3-10,19H,2,11H2,1H3.
What are the key properties of 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole?
6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 340.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(1H-indol-3-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 1243621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).