6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one

C14H13N3O2S — CID 102924626

IUPAC6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)nc(Sc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H13N3O2S/c1-7-3-8(2)16-13(4-7)20-12-6-10-11(5-9(12)15)19-14(18)17-10/h3-6H,15H2,1-2H3,(H,17,18)
InChIKeyGVUSUNIFXCFVES-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.87
Rot. Bonds2

About 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one

6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one (PubChem CID 102924626) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one
PubChem CID102924626
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C)nc(Sc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H13N3O2S/c1-7-3-8(2)16-13(4-7)20-12-6-10-11(5-9(12)15)19-14(18)17-10/h3-6H,15H2,1-2H3,(H,17,18)
InChIKeyGVUSUNIFXCFVES-UHFFFAOYSA-N
XLogP2.87
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one (CID 102924626) is 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C)nc(Sc2cc3[nH]c(=O)oc3cc2N)c1.
What is the InChIKey of 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GVUSUNIFXCFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-7-3-8(2)16-13(4-7)20-12-6-10-11(5-9(12)15)19-14(18)17-10/h3-6H,15H2,1-2H3,(H,17,18).
What are the key properties of 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 102924626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).