2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol

C25H24ClN3OS — CID 135770319

IUPAC2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H24ClN3OS/c26-20-9-10-25-21(16-20)22(15-18-5-2-4-8-24(18)31-25)28-11-13-29(14-12-28)27-17-19-6-1-3-7-23(19)30/h1-10,16-17,22,30H,11-15H2/b27-17+
InChIKeyWAQQLBYKHDBCPS-WPWMEQJKSA-N
MW450.01 g/mol
LogP5.45
Rot. Bonds3

About 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol

2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135770319) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135770319
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H24ClN3OS/c26-20-9-10-25-21(16-20)22(15-18-5-2-4-8-24(18)31-25)28-11-13-29(14-12-28)27-17-19-6-1-3-7-23(19)30/h1-10,16-17,22,30H,11-15H2/b27-17+
InChIKeyWAQQLBYKHDBCPS-WPWMEQJKSA-N
XLogP5.45
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol (CID 135770319) is 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol is Oc1ccccc1/C=N/N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is WAQQLBYKHDBCPS-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c26-20-9-10-25-21(16-20)22(15-18-5-2-4-8-24(18)31-25)28-11-13-29(14-12-28)27-17-19-6-1-3-7-23(19)30/h1-10,16-17,22,30H,11-15H2/b27-17+.
What are the key properties of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol?
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol has a molecular weight of 450.01 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135770319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).