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

C15H17N5O2S — CID 137281906

IUPAC4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C15H17N5O2S/c1-2-20-8-9-7-10(3-4-12(9)23(20)22)19-14(17)13-11(16)5-6-18-15(13)21/h3-7H,2,8H2,1H3,(H2,17,19)(H3,16,18,21)
InChIKeyFYPLJPIGVOTEMH-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.85
Rot. Bonds3

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

4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281906) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281906
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C15H17N5O2S/c1-2-20-8-9-7-10(3-4-12(9)23(20)22)19-14(17)13-11(16)5-6-18-15(13)21/h3-7H,2,8H2,1H3,(H2,17,19)(H3,16,18,21)
InChIKeyFYPLJPIGVOTEMH-UHFFFAOYSA-N
XLogP0.85
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137281906) is 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CCN1Cc2cc(/N=C(\N)c3c(N)cc[nH]c3=O)ccc2S1=O.
What is the InChIKey of 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is FYPLJPIGVOTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-2-20-8-9-7-10(3-4-12(9)23(20)22)19-14(17)13-11(16)5-6-18-15(13)21/h3-7H,2,8H2,1H3,(H2,17,19)(H3,16,18,21).
What are the key properties of 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 331.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).