[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C23H22BrN3O3S — CID 1395862

IUPAC[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O
InChIInChI=1S/C23H22BrN3O3S/c1-30-20-14-17(24)13-16(22(20)28)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-31-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+
InChIKeySEYDOTLVXKHEPU-MFKUBSTISA-N
MW500.42 g/mol
LogP4.94
Rot. Bonds5

About [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 1395862) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID1395862
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O
InChIInChI=1S/C23H22BrN3O3S/c1-30-20-14-17(24)13-16(22(20)28)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-31-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+
InChIKeySEYDOTLVXKHEPU-MFKUBSTISA-N
XLogP4.94
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1396278
4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate
CID 1394942
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenol
CID 1478235
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
4-bromo-2-[(4-iodophenyl)iminomethyl]-6-methoxyphenol
CID 3414958
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methoxyphenol
CID 135619911
2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 1480080
[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1397300
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
4-bromo-2-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenol
CID 135592590

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 1395862) is [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O.
What is the InChIKey of [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SEYDOTLVXKHEPU-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-30-20-14-17(24)13-16(22(20)28)15-25-18-4-6-19(7-5-18)26-8-10-27(11-9-26)23(29)21-3-2-12-31-21/h2-7,12-15,28H,8-11H2,1H3/b25-15+.
What are the key properties of [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 500.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1395862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).