N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide

C19H11BrClN3OS — CID 112772424

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H11BrClN3OS/c20-12-6-7-14(21)13(9-12)18(25)24-17-8-5-11(10-22-17)19-23-15-3-1-2-4-16(15)26-19/h1-10H,(H,22,24,25)
InChIKeyGTXMYBSNYMLSBB-UHFFFAOYSA-N
MW444.74 g/mol
LogP6.03
Rot. Bonds3

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide (PubChem CID 112772424) has the molecular formula C19H11BrClN3OS and a molecular weight of 444.74 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
PubChem CID112772424
Molecular FormulaC19H11BrClN3OS
Molecular Weight444.74 g/mol
Exact Mass442.95
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H11BrClN3OS/c20-12-6-7-14(21)13(9-12)18(25)24-17-8-5-11(10-22-17)19-23-15-3-1-2-4-16(15)26-19/h1-10H,(H,22,24,25)
InChIKeyGTXMYBSNYMLSBB-UHFFFAOYSA-N
XLogP6.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
CID 112772707
5-(2-aminopropan-2-yl)-N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1H-pyrazole-3-carboxamide
CID 166362097
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-fluorobenzamide
CID 112772428
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-iodobenzamide
CID 2277461
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 112806736
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419
5-bromo-2-chloro-N-pyridin-2-ylbenzamide
CID 774435
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017691
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 17116673

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide (CID 112772424) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cc(Br)ccc1Cl.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide?
The InChIKey is GTXMYBSNYMLSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClN3OS/c20-12-6-7-14(21)13(9-12)18(25)24-17-8-5-11(10-22-17)19-23-15-3-1-2-4-16(15)26-19/h1-10H,(H,22,24,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide has a molecular weight of 444.74 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide is sourced from PubChem (CID 112772424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).