2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate

C16H14BrN3O3S2 — CID 135580653

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate
SMILESO.O=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O2S2.H2O/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-23-16-19-12-3-1-2-4-14(12)24-16;/h1-8,21H,9H2,(H,20,22);1H2/b18-8+;
InChIKeyCWNNLTMMQAKAJZ-JUIXXEQESA-N
MW440.34 g/mol
LogP3.18
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate (PubChem CID 135580653) has the molecular formula C16H14BrN3O3S2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate
PubChem CID135580653
Molecular FormulaC16H14BrN3O3S2
Molecular Weight440.34 g/mol
Exact Mass438.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate
SMILESO.O=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN3O2S2.H2O/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-23-16-19-12-3-1-2-4-14(12)24-16;/h1-8,21H,9H2,(H,20,22);1H2/b18-8+;
InChIKeyCWNNLTMMQAKAJZ-JUIXXEQESA-N
XLogP3.18
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate (CID 135580653) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate is O.O=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate?
The InChIKey is CWNNLTMMQAKAJZ-JUIXXEQESA-N. The full InChI is InChI=1S/C16H12BrN3O2S2.H2O/c17-11-5-6-13(21)10(7-11)8-18-20-15(22)9-23-16-19-12-3-1-2-4-14(12)24-16;/h1-8,21H,9H2,(H,20,22);1H2/b18-8+;.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate has a molecular weight of 440.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide;hydrate is sourced from PubChem (CID 135580653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).