2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole

C17H14N2OS3 — CID 2376813

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3nc4ccccc4s3)sc2c1
InChIInChI=1S/C17H14N2OS3/c1-2-20-11-7-8-13-15(9-11)23-17(19-13)21-10-16-18-12-5-3-4-6-14(12)22-16/h3-9H,2,10H2,1H3
InChIKeyDPBNRWJKKXKWRA-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.60
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole (PubChem CID 2376813) has the molecular formula C17H14N2OS3 and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
PubChem CID2376813
Molecular FormulaC17H14N2OS3
Molecular Weight358.51 g/mol
Exact Mass358.03
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3nc4ccccc4s3)sc2c1
InChIInChI=1S/C17H14N2OS3/c1-2-20-11-7-8-13-15(9-11)23-17(19-13)21-10-16-18-12-5-3-4-6-14(12)22-16/h3-9H,2,10H2,1H3
InChIKeyDPBNRWJKKXKWRA-UHFFFAOYSA-N
XLogP5.60
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole (CID 2376813) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole is CCOc1ccc2nc(SCc3nc4ccccc4s3)sc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The InChIKey is DPBNRWJKKXKWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS3/c1-2-20-11-7-8-13-15(9-11)23-17(19-13)21-10-16-18-12-5-3-4-6-14(12)22-16/h3-9H,2,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole has a molecular weight of 358.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 2376813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).