2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone

C13H8ClNO2S2 — CID 2403395

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1
InChIInChI=1S/C13H8ClNO2S2/c14-8-3-4-11-9(6-8)15-13(17-11)19-7-10(16)12-2-1-5-18-12/h1-6H,7H2
InChIKeyOPLRZDRDWIKWHI-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.52
Rot. Bonds4

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2403395) has the molecular formula C13H8ClNO2S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2403395
Molecular FormulaC13H8ClNO2S2
Molecular Weight309.80 g/mol
Exact Mass308.97
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1
InChIInChI=1S/C13H8ClNO2S2/c14-8-3-4-11-9(6-8)15-13(17-11)19-7-10(16)12-2-1-5-18-12/h1-6H,7H2
InChIKeyOPLRZDRDWIKWHI-UHFFFAOYSA-N
XLogP4.52
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 2403395) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is OPLRZDRDWIKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2S2/c14-8-3-4-11-9(6-8)15-13(17-11)19-7-10(16)12-2-1-5-18-12/h1-6H,7H2.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 309.80 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2403395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).