4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C17H14BrN5O6S2 — CID 4567412

IUPAC4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)s1
InChIInChI=1S/C17H14BrN5O6S2/c1-2-29-17-21-20-16(30-17)22-31(27,28)13-5-3-12(4-6-13)19-9-10-7-11(18)8-14(15(10)24)23(25)26/h3-9,24H,2H2,1H3,(H,20,22)/b19-9+
InChIKeyOKAPMXRVHWLWJP-DJKKODMXSA-N
MW528.37 g/mol
LogP3.86
Rot. Bonds8

About 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 4567412) has the molecular formula C17H14BrN5O6S2 and a molecular weight of 528.37 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID4567412
Molecular FormulaC17H14BrN5O6S2
Molecular Weight528.37 g/mol
Exact Mass526.96
IUPAC Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)s1
InChIInChI=1S/C17H14BrN5O6S2/c1-2-29-17-21-20-16(30-17)22-31(27,28)13-5-3-12(4-6-13)19-9-10-7-11(18)8-14(15(10)24)23(25)26/h3-9,24H,2H2,1H3,(H,20,22)/b19-9+
InChIKeyOKAPMXRVHWLWJP-DJKKODMXSA-N
XLogP3.86
TPSA156.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
CID 71852333
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
4-bromo-2-[(4-ethylphenyl)iminomethyl]-6-nitrophenolate
CID 7774488
N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 142691931
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 4567412) is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)s1.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is OKAPMXRVHWLWJP-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14BrN5O6S2/c1-2-29-17-21-20-16(30-17)22-31(27,28)13-5-3-12(4-6-13)19-9-10-7-11(18)8-14(15(10)24)23(25)26/h3-9,24H,2H2,1H3,(H,20,22)/b19-9+.
What are the key properties of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 528.37 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4567412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).