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

C25H24ClN3OS — CID 135770318

IUPAC2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C25H24ClN3OS/c26-20-9-10-24-19(15-20)16-22(21-6-2-4-8-25(21)31-24)28-11-13-29(14-12-28)27-17-18-5-1-3-7-23(18)30/h1-10,15,17,22,30H,11-14,16H2/b27-17+
InChIKeyDOIAKZLJOJSCCH-WPWMEQJKSA-N
MW450.01 g/mol
LogP5.45
Rot. Bonds3

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

2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol (PubChem CID 135770318) 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-6-yl)piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol
PubChem CID135770318
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C25H24ClN3OS/c26-20-9-10-24-19(15-20)16-22(21-6-2-4-8-25(21)31-24)28-11-13-29(14-12-28)27-17-18-5-1-3-7-23(18)30/h1-10,15,17,22,30H,11-14,16H2/b27-17+
InChIKeyDOIAKZLJOJSCCH-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': 'het_thio_676_A(10)', '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-6-yl)piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol (CID 135770318) is 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol is Oc1ccccc1/C=N/N1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol?
The InChIKey is DOIAKZLJOJSCCH-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c26-20-9-10-24-19(15-20)16-22(21-6-2-4-8-25(21)31-24)28-11-13-29(14-12-28)27-17-18-5-1-3-7-23(18)30/h1-10,15,17,22,30H,11-14,16H2/b27-17+.
What are the key properties of 2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol?
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-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-6-yl)piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).