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

C21H20N4OS — CID 6867774

IUPACN-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1
InChIInChI=1S/C21H20N4OS/c1-2-9-18(10-3-1)26-15-7-14-25-13-6-8-17(25)16-22-24-21-23-19-11-4-5-12-20(19)27-21/h1-6,8-13,16H,7,14-15H2,(H,23,24)/b22-16+
InChIKeyGZQJWTRXSIOWAC-CJLVFECKSA-N
MW376.49 g/mol
LogP5.01
Rot. Bonds8

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

N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6867774) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6867774
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1
InChIInChI=1S/C21H20N4OS/c1-2-9-18(10-3-1)26-15-7-14-25-13-6-8-17(25)16-22-24-21-23-19-11-4-5-12-20(19)27-21/h1-6,8-13,16H,7,14-15H2,(H,23,24)/b22-16+
InChIKeyGZQJWTRXSIOWAC-CJLVFECKSA-N
XLogP5.01
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6867774) is N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is C(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1.
What is the InChIKey of N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is GZQJWTRXSIOWAC-CJLVFECKSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-9-18(10-3-1)26-15-7-14-25-13-6-8-17(25)16-22-24-21-23-19-11-4-5-12-20(19)27-21/h1-6,8-13,16H,7,14-15H2,(H,23,24)/b22-16+.
What are the key properties of N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 376.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-phenoxypropyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6867774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).