2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

C13H13ClN2O3S — CID 975667

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIInChI=1S/C13H13ClN2O3S/c14-9-1-2-11-10(7-9)15-13(19-11)20-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8H2
InChIKeyPKTGKLOKBFPMMF-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.43
Rot. Bonds3

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 975667) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID975667
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIInChI=1S/C13H13ClN2O3S/c14-9-1-2-11-10(7-9)15-13(19-11)20-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8H2
InChIKeyPKTGKLOKBFPMMF-UHFFFAOYSA-N
XLogP2.43
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.43
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-morpholin-4-ylethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 975667) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is PKTGKLOKBFPMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-9-1-2-11-10(7-9)15-13(19-11)20-8-12(17)16-3-5-18-6-4-16/h1-2,7H,3-6,8H2.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 312.78 g/mol, XLogP of 2.43, 3 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-morpholin-4-ylethanone is sourced from PubChem (CID 975667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).