[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium

C15H15F3N5OS+ — CID 144713471

IUPAC[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
SMILESN/C(=[NH+]\c1ccc2c(c1)CN(CC(F)(F)F)S2)c1c(N)cc[nH]c1=O
InChIInChI=1S/C15H14F3N5OS/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)25-23)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24)/p+1
InChIKeyOCIAYRRIUFWOCN-UHFFFAOYSA-O
MW370.38 g/mol
LogP0.46
Rot. Bonds3

About [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium

[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium (PubChem CID 144713471) has the molecular formula C15H15F3N5OS+ and a molecular weight of 370.38 g/mol. Its IUPAC name is [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium.

Molecular Properties

Compound Name[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
PubChem CID144713471
Molecular FormulaC15H15F3N5OS+
Molecular Weight370.38 g/mol
Exact Mass370.09
IUPAC Name[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium
SMILESN/C(=[NH+]\c1ccc2c(c1)CN(CC(F)(F)F)S2)c1c(N)cc[nH]c1=O
InChIInChI=1S/C15H14F3N5OS/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)25-23)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24)/p+1
InChIKeyOCIAYRRIUFWOCN-UHFFFAOYSA-O
XLogP0.46
TPSA102.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium?
The IUPAC name of [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium (CID 144713471) is [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium.
What is the SMILES notation for [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium?
The canonical SMILES for [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium is N/C(=[NH+]\c1ccc2c(c1)CN(CC(F)(F)F)S2)c1c(N)cc[nH]c1=O.
What is the InChIKey of [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium?
The InChIKey is OCIAYRRIUFWOCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14F3N5OS/c16-15(17,18)7-23-6-8-5-9(1-2-11(8)25-23)22-13(20)12-10(19)3-4-21-14(12)24/h1-5H,6-7H2,(H2,20,22)(H3,19,21,24)/p+1.
What are the key properties of [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium?
[amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium has a molecular weight of 370.38 g/mol, XLogP of 0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-amino-2-oxo-1H-pyridin-3-yl)methylidene]-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]azanium is sourced from PubChem (CID 144713471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).