6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one

C18H15N5O2S — CID 155565054

IUPAC6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one
SMILES[H]/N=C(\c1ccc2c(c1)NC(=O)CO2)[C@@H](Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C18H15N5O2S/c19-16(12-6-7-14-13(8-12)22-15(24)9-25-14)17(11-4-2-1-3-5-11)26-18-20-10-21-23-18/h1-8,10,17,19H,9H2,(H,22,24)(H,20,21,23)/b19-16+/t17-/m0/s1
InChIKeyQOPBYMFPPXZDDP-PJCCXHTNSA-N
MW365.42 g/mol
LogP3.04
Rot. Bonds5

About 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155565054) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one
PubChem CID155565054
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one
SMILES[H]/N=C(\c1ccc2c(c1)NC(=O)CO2)[C@@H](Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C18H15N5O2S/c19-16(12-6-7-14-13(8-12)22-15(24)9-25-14)17(11-4-2-1-3-5-11)26-18-20-10-21-23-18/h1-8,10,17,19H,9H2,(H,22,24)(H,20,21,23)/b19-16+/t17-/m0/s1
InChIKeyQOPBYMFPPXZDDP-PJCCXHTNSA-N
XLogP3.04
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one (CID 155565054) is 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one is [H]/N=C(\c1ccc2c(c1)NC(=O)CO2)[C@@H](Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QOPBYMFPPXZDDP-PJCCXHTNSA-N. The full InChI is InChI=1S/C18H15N5O2S/c19-16(12-6-7-14-13(8-12)22-15(24)9-25-14)17(11-4-2-1-3-5-11)26-18-20-10-21-23-18/h1-8,10,17,19H,9H2,(H,22,24)(H,20,21,23)/b19-16+/t17-/m0/s1.
What are the key properties of 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 365.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155565054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).