3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide

C12H13ClN2O2S — CID 851296

IUPAC3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)CCSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O2S/c1-2-14-11(16)5-6-18-12-15-9-7-8(13)3-4-10(9)17-12/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyGVNSPCFIUMYUGE-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.10
Rot. Bonds5

About 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide

3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide (PubChem CID 851296) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide
PubChem CID851296
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)CCSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O2S/c1-2-14-11(16)5-6-18-12-15-9-7-8(13)3-4-10(9)17-12/h3-4,7H,2,5-6H2,1H3,(H,14,16)
InChIKeyGVNSPCFIUMYUGE-UHFFFAOYSA-N
XLogP3.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide (CID 851296) is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide is CCNC(=O)CCSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide?
The InChIKey is GVNSPCFIUMYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-14-11(16)5-6-18-12-15-9-7-8(13)3-4-10(9)17-12/h3-4,7H,2,5-6H2,1H3,(H,14,16).
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide?
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide has a molecular weight of 284.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 851296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).