N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C20H18N4OS — CID 6891732

IUPACN-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23)/b21-15+
InChIKeyFOVGWFNVVHGIEI-RCCKNPSSSA-N
MW362.46 g/mol
LogP4.62
Rot. Bonds7

About N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891732) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6891732
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23)/b21-15+
InChIKeyFOVGWFNVVHGIEI-RCCKNPSSSA-N
XLogP4.62
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891732) is N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1.
What is the InChIKey of N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is FOVGWFNVVHGIEI-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23)/b21-15+.
What are the key properties of N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 362.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).