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

C21H20N4OS — CID 6891712

IUPACN-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cccc(OCCn2cccc2/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4OS/c1-16-6-4-8-18(14-16)26-13-12-25-11-5-7-17(25)15-22-24-21-23-19-9-2-3-10-20(19)27-21/h2-11,14-15H,12-13H2,1H3,(H,23,24)/b22-15+
InChIKeyNMQZOWSPFAKNJR-PXLXIMEGSA-N
MW376.49 g/mol
LogP4.93
Rot. Bonds7

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

N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891712) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6891712
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cccc(OCCn2cccc2/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4OS/c1-16-6-4-8-18(14-16)26-13-12-25-11-5-7-17(25)15-22-24-21-23-19-9-2-3-10-20(19)27-21/h2-11,14-15H,12-13H2,1H3,(H,23,24)/b22-15+
InChIKeyNMQZOWSPFAKNJR-PXLXIMEGSA-N
XLogP4.93
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.93
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-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891712) is N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is Cc1cccc(OCCn2cccc2/C=N/Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is NMQZOWSPFAKNJR-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-16-6-4-8-18(14-16)26-13-12-25-11-5-7-17(25)15-22-24-21-23-19-9-2-3-10-20(19)27-21/h2-11,14-15H,12-13H2,1H3,(H,23,24)/b22-15+.
What are the key properties of N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 376.49 g/mol, XLogP of 4.93, 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-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).