2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C16H11I2N3O2S2 — CID 136803625

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C16H11I2N3O2S2/c17-10-5-9(15(23)11(18)6-10)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7-
InChIKeyADQPSOIHGRVIBI-GXHLCREISA-N
MW595.23 g/mol
LogP4.45
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 136803625) has the molecular formula C16H11I2N3O2S2 and a molecular weight of 595.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
PubChem CID136803625
Molecular FormulaC16H11I2N3O2S2
Molecular Weight595.23 g/mol
Exact Mass594.84
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C16H11I2N3O2S2/c17-10-5-9(15(23)11(18)6-10)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7-
InChIKeyADQPSOIHGRVIBI-GXHLCREISA-N
XLogP4.45
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.23
LogP ≤ 54.45
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6886252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 136842706
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4546735

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 136803625) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1cc(I)cc(I)c1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The InChIKey is ADQPSOIHGRVIBI-GXHLCREISA-N. The full InChI is InChI=1S/C16H11I2N3O2S2/c17-10-5-9(15(23)11(18)6-10)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 595.23 g/mol, XLogP of 4.45, 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-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136803625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).