2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

C20H15N5O4S — CID 57394067

IUPAC2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C20H15N5O4S/c1-29-14-7-4-12(5-8-14)22-18-15(3-2-10-21-18)19(26)24-20-23-16-9-6-13(25(27)28)11-17(16)30-20/h2-11H,1H3,(H,21,22)(H,23,24,26)
InChIKeyPPBRNQILPCBHQS-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.60
Rot. Bonds6

About 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 57394067) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID57394067
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C20H15N5O4S/c1-29-14-7-4-12(5-8-14)22-18-15(3-2-10-21-18)19(26)24-20-23-16-9-6-13(25(27)28)11-17(16)30-20/h2-11H,1H3,(H,21,22)(H,23,24,26)
InChIKeyPPBRNQILPCBHQS-UHFFFAOYSA-N
XLogP4.60
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 57394067) is 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is COc1ccc(Nc2ncccc2C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is PPBRNQILPCBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c1-29-14-7-4-12(5-8-14)22-18-15(3-2-10-21-18)19(26)24-20-23-16-9-6-13(25(27)28)11-17(16)30-20/h2-11H,1H3,(H,21,22)(H,23,24,26).
What are the key properties of 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 57394067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).