2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide

C11H12ClN3OS — CID 169365995

IUPAC2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide
SMILESCCSc1nc2ccc(/N=C(/N)CCl)cc2o1
InChIInChI=1S/C11H12ClN3OS/c1-2-17-11-15-8-4-3-7(5-9(8)16-11)14-10(13)6-12/h3-5H,2,6H2,1H3,(H2,13,14)
InChIKeyACEBPPDOHKYENQ-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.17
Rot. Bonds4

About 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide

2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide (PubChem CID 169365995) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide
PubChem CID169365995
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide
SMILESCCSc1nc2ccc(/N=C(/N)CCl)cc2o1
InChIInChI=1S/C11H12ClN3OS/c1-2-17-11-15-8-4-3-7(5-9(8)16-11)14-10(13)6-12/h3-5H,2,6H2,1H3,(H2,13,14)
InChIKeyACEBPPDOHKYENQ-UHFFFAOYSA-N
XLogP3.17
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide (CID 169365995) is 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide is CCSc1nc2ccc(/N=C(/N)CCl)cc2o1.
What is the InChIKey of 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide?
The InChIKey is ACEBPPDOHKYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-17-11-15-8-4-3-7(5-9(8)16-11)14-10(13)6-12/h3-5H,2,6H2,1H3,(H2,13,14).
What are the key properties of 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide?
2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide has a molecular weight of 269.76 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)ethanimidamide is sourced from PubChem (CID 169365995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).