5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C17H19FN4O2S2 — CID 134480256

IUPAC5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCO/C(N)=C/c1cccc(-c2cc(F)c(C3CS(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C17H19FN4O2S2/c1-22-17(20)21-13(9-26(22)23)16-12(18)8-14(25-16)11-5-3-4-10(6-11)7-15(19)24-2/h3-8,13H,9,19H2,1-2H3,(H2,20,21)/b15-7+
InChIKeyQMJPRRRVPOAVQM-VIZOYTHASA-N
MW394.50 g/mol
LogP2.42
Rot. Bonds4

About 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 134480256) has the molecular formula C17H19FN4O2S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID134480256
Molecular FormulaC17H19FN4O2S2
Molecular Weight394.50 g/mol
Exact Mass394.09
IUPAC Name5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCO/C(N)=C/c1cccc(-c2cc(F)c(C3CS(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C17H19FN4O2S2/c1-22-17(20)21-13(9-26(22)23)16-12(18)8-14(25-16)11-5-3-4-10(6-11)7-15(19)24-2/h3-8,13H,9,19H2,1-2H3,(H2,20,21)/b15-7+
InChIKeyQMJPRRRVPOAVQM-VIZOYTHASA-N
XLogP2.42
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 134480256) is 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is CO/C(N)=C/c1cccc(-c2cc(F)c(C3CS(=O)N(C)C(N)=N3)s2)c1.
What is the InChIKey of 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is QMJPRRRVPOAVQM-VIZOYTHASA-N. The full InChI is InChI=1S/C17H19FN4O2S2/c1-22-17(20)21-13(9-26(22)23)16-12(18)8-14(25-16)11-5-3-4-10(6-11)7-15(19)24-2/h3-8,13H,9,19H2,1-2H3,(H2,20,21)/b15-7+.
What are the key properties of 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 394.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).