N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine

C19H15N3S — CID 692535

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine
SMILESCc1ccc2nc(-c3ccc(/N=C/c4ccc[nH]4)cc3)sc2c1
InChIInChI=1S/C19H15N3S/c1-13-4-9-17-18(11-13)23-19(22-17)14-5-7-15(8-6-14)21-12-16-3-2-10-20-16/h2-12,20H,1H3/b21-12+
InChIKeyXZFZACYRRZUGLR-CIAFOILYSA-N
MW317.42 g/mol
LogP5.35
Rot. Bonds3

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine (PubChem CID 692535) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine
PubChem CID692535
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine
SMILESCc1ccc2nc(-c3ccc(/N=C/c4ccc[nH]4)cc3)sc2c1
InChIInChI=1S/C19H15N3S/c1-13-4-9-17-18(11-13)23-19(22-17)14-5-7-15(8-6-14)21-12-16-3-2-10-20-16/h2-12,20H,1H3/b21-12+
InChIKeyXZFZACYRRZUGLR-CIAFOILYSA-N
XLogP5.35
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine (CID 692535) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine is Cc1ccc2nc(-c3ccc(/N=C/c4ccc[nH]4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine?
The InChIKey is XZFZACYRRZUGLR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H15N3S/c1-13-4-9-17-18(11-13)23-19(22-17)14-5-7-15(8-6-14)21-12-16-3-2-10-20-16/h2-12,20H,1H3/b21-12+.
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine has a molecular weight of 317.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(1H-pyrrol-2-yl)methanimine is sourced from PubChem (CID 692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).