4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C20H15BrN4O2S — CID 21037245

IUPAC4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIInChI=1S/C20H15BrN4O2S/c1-22-19(26)17-11-15(8-9-23-17)27-14-6-7-18-16(10-14)25-20(28-18)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,22,26)(H,24,25)
InChIKeyZRRFUDDSSHZCBP-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.35
Rot. Bonds5

About 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 21037245) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID21037245
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIInChI=1S/C20H15BrN4O2S/c1-22-19(26)17-11-15(8-9-23-17)27-14-6-7-18-16(10-14)25-20(28-18)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,22,26)(H,24,25)
InChIKeyZRRFUDDSSHZCBP-UHFFFAOYSA-N
XLogP5.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 21037245) is 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1.
What is the InChIKey of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZRRFUDDSSHZCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-22-19(26)17-11-15(8-9-23-17)27-14-6-7-18-16(10-14)25-20(28-18)24-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 455.34 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 21037245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).