N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide

C15H13N5O3S — CID 11853714

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N5O3S/c21-15(12-6-5-10(9-18-12)20(22)23)17-8-7-16-14-11-3-1-2-4-13(11)24-19-14/h1-6,9H,7-8H2,(H,16,19)(H,17,21)
InChIKeyIWQXTQGKSRWSHZ-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.44
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide (PubChem CID 11853714) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide
PubChem CID11853714
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N5O3S/c21-15(12-6-5-10(9-18-12)20(22)23)17-8-7-16-14-11-3-1-2-4-13(11)24-19-14/h1-6,9H,7-8H2,(H,16,19)(H,17,21)
InChIKeyIWQXTQGKSRWSHZ-UHFFFAOYSA-N
XLogP2.44
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide (CID 11853714) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide?
The InChIKey is IWQXTQGKSRWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c21-15(12-6-5-10(9-18-12)20(22)23)17-8-7-16-14-11-3-1-2-4-13(11)24-19-14/h1-6,9H,7-8H2,(H,16,19)(H,17,21).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide has a molecular weight of 343.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 11853714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).