2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide

C14H16N2O2S2 — CID 17027719

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC1CCCO1
InChIInChI=1S/C14H16N2O2S2/c17-13(15-8-10-4-3-7-18-10)9-19-14-16-11-5-1-2-6-12(11)20-14/h1-2,5-6,10H,3-4,7-9H2,(H,15,17)
InChIKeyBBPGGERCLTUSPB-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.68
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 17027719) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID17027719
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCC1CCCO1
InChIInChI=1S/C14H16N2O2S2/c17-13(15-8-10-4-3-7-18-10)9-19-14-16-11-5-1-2-6-12(11)20-14/h1-2,5-6,10H,3-4,7-9H2,(H,15,17)
InChIKeyBBPGGERCLTUSPB-UHFFFAOYSA-N
XLogP2.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide (CID 17027719) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2s1)NCC1CCCO1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is BBPGGERCLTUSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-13(15-8-10-4-3-7-18-10)9-19-14-16-11-5-1-2-6-12(11)20-14/h1-2,5-6,10H,3-4,7-9H2,(H,15,17).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 308.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 17027719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).