2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole

C16H12N2O3S3 — CID 1319216

IUPAC2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole
SMILESO=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N2O3S3/c19-24(20,16-18-12-6-2-4-8-14(12)23-16)10-9-22-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2
InChIKeyWBHULXDBAWZGRT-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole

2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole (PubChem CID 1319216) has the molecular formula C16H12N2O3S3 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole
PubChem CID1319216
Molecular FormulaC16H12N2O3S3
Molecular Weight376.48 g/mol
Exact Mass376.00
IUPAC Name2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole
SMILESO=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N2O3S3/c19-24(20,16-18-12-6-2-4-8-14(12)23-16)10-9-22-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2
InChIKeyWBHULXDBAWZGRT-UHFFFAOYSA-N
XLogP4.00
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole (CID 1319216) is 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole is O=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole?
The InChIKey is WBHULXDBAWZGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S3/c19-24(20,16-18-12-6-2-4-8-14(12)23-16)10-9-22-15-17-11-5-1-3-7-13(11)21-15/h1-8H,9-10H2.
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole?
2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole has a molecular weight of 376.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 1319216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).