methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C24H17Br2N3O4S2 — CID 3961771

IUPACmethyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3s2)cc1
InChIInChI=1S/C24H17Br2N3O4S2/c1-33-23(32)13-2-4-16(5-3-13)28-21(30)12-34-24-29-19-7-6-17(10-20(19)35-24)27-11-14-8-15(25)9-18(26)22(14)31/h2-11,31H,12H2,1H3,(H,28,30)/b27-11+
InChIKeyUPXBKAKGSYOUQC-LUOAPIJWSA-N
MW635.36 g/mol
LogP6.79
Rot. Bonds7

About methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3961771) has the molecular formula C24H17Br2N3O4S2 and a molecular weight of 635.36 g/mol. Its IUPAC name is methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3961771
Molecular FormulaC24H17Br2N3O4S2
Molecular Weight635.36 g/mol
Exact Mass632.90
IUPAC Namemethyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3s2)cc1
InChIInChI=1S/C24H17Br2N3O4S2/c1-33-23(32)13-2-4-16(5-3-13)28-21(30)12-34-24-29-19-7-6-17(10-20(19)35-24)27-11-14-8-15(25)9-18(26)22(14)31/h2-11,31H,12H2,1H3,(H,28,30)/b27-11+
InChIKeyUPXBKAKGSYOUQC-LUOAPIJWSA-N
XLogP6.79
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.36
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 94848727
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135819194
2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 137034975
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[[6-[(2,4-dibromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 102366945
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 124529606
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 137034971
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 135592211
N-(2,6-dimethylphenyl)-2-[[6-[(2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1035131
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5182795
2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136832357

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3961771) is methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)cc(Br)c4O)cc3s2)cc1.
What is the InChIKey of methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UPXBKAKGSYOUQC-LUOAPIJWSA-N. The full InChI is InChI=1S/C24H17Br2N3O4S2/c1-33-23(32)13-2-4-16(5-3-13)28-21(30)12-34-24-29-19-7-6-17(10-20(19)35-24)27-11-14-8-15(25)9-18(26)22(14)31/h2-11,31H,12H2,1H3,(H,28,30)/b27-11+.
What are the key properties of methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 635.36 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3961771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).