2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C14H15ClN2O2S2 — CID 551351

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1
InChIInChI=1S/C14H15ClN2O2S2/c15-9-3-4-12-11(6-9)17-14(21-12)20-8-13(18)16-7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18)
InChIKeyXKTRWHZWNWGGKY-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.34
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 551351) has the molecular formula C14H15ClN2O2S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID551351
Molecular FormulaC14H15ClN2O2S2
Molecular Weight342.87 g/mol
Exact Mass342.03
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1
InChIInChI=1S/C14H15ClN2O2S2/c15-9-3-4-12-11(6-9)17-14(21-12)20-8-13(18)16-7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18)
InChIKeyXKTRWHZWNWGGKY-UHFFFAOYSA-N
XLogP3.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 551351) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)NCC1CCCO1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XKTRWHZWNWGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S2/c15-9-3-4-12-11(6-9)17-14(21-12)20-8-13(18)16-7-10-2-1-5-19-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 342.87 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 551351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).