[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C22H19Br2N3O2S — CID 1396278

IUPAC[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1
InChIInChI=1S/C22H19Br2N3O2S/c23-16-12-15(21(28)19(24)13-16)14-25-17-3-5-18(6-4-17)26-7-9-27(10-8-26)22(29)20-2-1-11-30-20/h1-6,11-14,28H,7-10H2/b25-14+
InChIKeyPJEATXXOXDPXOO-AFUMVMLFSA-N
MW549.29 g/mol
LogP5.69
Rot. Bonds4

About [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 1396278) has the molecular formula C22H19Br2N3O2S and a molecular weight of 549.29 g/mol. Its IUPAC name is [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID1396278
Molecular FormulaC22H19Br2N3O2S
Molecular Weight549.29 g/mol
Exact Mass546.96
IUPAC Name[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1
InChIInChI=1S/C22H19Br2N3O2S/c23-16-12-15(21(28)19(24)13-16)14-25-17-3-5-18(6-4-17)26-7-9-27(10-8-26)22(29)20-2-1-11-30-20/h1-6,11-14,28H,7-10H2/b25-14+
InChIKeyPJEATXXOXDPXOO-AFUMVMLFSA-N
XLogP5.69
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1395862
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1397300
4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate
CID 1394942
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
1-[4-[4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]butan-1-one
CID 3472801
[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 38004798
[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115147
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
2,4-dibromo-6-[(3-bromophenyl)iminomethyl]phenol
CID 1286585

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 1396278) is [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1.
What is the InChIKey of [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is PJEATXXOXDPXOO-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H19Br2N3O2S/c23-16-12-15(21(28)19(24)13-16)14-25-17-3-5-18(6-4-17)26-7-9-27(10-8-26)22(29)20-2-1-11-30-20/h1-6,11-14,28H,7-10H2/b25-14+.
What are the key properties of [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 549.29 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1396278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).