7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one

C14H11FN2OS — CID 66790832

IUPAC7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C14H11FN2OS/c15-9-1-4-11(5-2-9)17-12-6-3-10(16)7-13(12)19-8-14(17)18/h1-7H,8,16H2
InChIKeyMPZHTMXHTYKZGP-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.18
Rot. Bonds1

About 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one

7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one (PubChem CID 66790832) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one
PubChem CID66790832
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one
SMILESNc1ccc2c(c1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C14H11FN2OS/c15-9-1-4-11(5-2-9)17-12-6-3-10(16)7-13(12)19-8-14(17)18/h1-7H,8,16H2
InChIKeyMPZHTMXHTYKZGP-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one (CID 66790832) is 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one is Nc1ccc2c(c1)SCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one?
The InChIKey is MPZHTMXHTYKZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-9-1-4-11(5-2-9)17-12-6-3-10(16)7-13(12)19-8-14(17)18/h1-7H,8,16H2.
What are the key properties of 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one?
7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one has a molecular weight of 274.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 66790832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).