N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

C19H17N5S2 — CID 10452321

IUPACN'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIInChI=1S/C19H17N5S2/c20-18(16-5-3-11-25-16)23-14-6-7-15-17(12-14)26-19(24-15)22-10-8-13-4-1-2-9-21-13/h1-7,9,11-12H,8,10H2,(H2,20,23)(H,22,24)
InChIKeyDRFCDCAVGGNYKO-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.44
Rot. Bonds6

About N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (PubChem CID 10452321) has the molecular formula C19H17N5S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
PubChem CID10452321
Molecular FormulaC19H17N5S2
Molecular Weight379.51 g/mol
Exact Mass379.09
IUPAC NameN'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIInChI=1S/C19H17N5S2/c20-18(16-5-3-11-25-16)23-14-6-7-15-17(12-14)26-19(24-15)22-10-8-13-4-1-2-9-21-13/h1-7,9,11-12H,8,10H2,(H2,20,23)(H,22,24)
InChIKeyDRFCDCAVGGNYKO-UHFFFAOYSA-N
XLogP4.44
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (CID 10452321) is N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1.
What is the InChIKey of N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The InChIKey is DRFCDCAVGGNYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S2/c20-18(16-5-3-11-25-16)23-14-6-7-15-17(12-14)26-19(24-15)22-10-8-13-4-1-2-9-21-13/h1-7,9,11-12H,8,10H2,(H2,20,23)(H,22,24).
What are the key properties of N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-pyridin-2-ylethylamino)-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 10452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).