N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide

C19H12ClN3OS — CID 1086004

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccnc1Cl
InChIInChI=1S/C19H12ClN3OS/c20-17-14(7-4-10-21-17)18(24)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24)
InChIKeyRVBRBPXTTKBUAD-UHFFFAOYSA-N
MW365.85 g/mol
LogP5.26
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide (PubChem CID 1086004) has the molecular formula C19H12ClN3OS and a molecular weight of 365.85 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide
PubChem CID1086004
Molecular FormulaC19H12ClN3OS
Molecular Weight365.85 g/mol
Exact Mass365.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccnc1Cl
InChIInChI=1S/C19H12ClN3OS/c20-17-14(7-4-10-21-17)18(24)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24)
InChIKeyRVBRBPXTTKBUAD-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.85
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide (CID 1086004) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccnc1Cl.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide?
The InChIKey is RVBRBPXTTKBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3OS/c20-17-14(7-4-10-21-17)18(24)22-13-6-3-5-12(11-13)19-23-15-8-1-2-9-16(15)25-19/h1-11H,(H,22,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide has a molecular weight of 365.85 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 1086004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).