4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide

C15H14F3N5OS — CID 144713472

IUPAC4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\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)
InChIKeyOCIAYRRIUFWOCN-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.38
Rot. Bonds3

About 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide

4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide (PubChem CID 144713472) has the molecular formula C15H14F3N5OS and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide
PubChem CID144713472
Molecular FormulaC15H14F3N5OS
Molecular Weight369.37 g/mol
Exact Mass369.09
IUPAC Name4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\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)
InChIKeyOCIAYRRIUFWOCN-UHFFFAOYSA-N
XLogP2.38
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide (CID 144713472) is 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)S2)c1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide?
The InChIKey is OCIAYRRIUFWOCN-UHFFFAOYSA-N. 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).
What are the key properties of 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide?
4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide has a molecular weight of 369.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).