2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile

C16H12N4O2S — CID 136628632

IUPAC2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile
SMILESN#CCN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1
InChIInChI=1S/C16H12N4O2S/c17-7-8-20(16-19-13-3-1-2-4-15(13)23-16)18-10-11-9-12(21)5-6-14(11)22/h1-6,9-10,21-22H,8H2/b18-10+
InChIKeySDIDXVURGGMCPS-VCHYOVAHSA-N
MW324.37 g/mol
LogP3.07
Rot. Bonds4

About 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile

2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile (PubChem CID 136628632) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile
PubChem CID136628632
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile
SMILESN#CCN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1
InChIInChI=1S/C16H12N4O2S/c17-7-8-20(16-19-13-3-1-2-4-15(13)23-16)18-10-11-9-12(21)5-6-14(11)22/h1-6,9-10,21-22H,8H2/b18-10+
InChIKeySDIDXVURGGMCPS-VCHYOVAHSA-N
XLogP3.07
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile (CID 136628632) is 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile is N#CCN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile?
The InChIKey is SDIDXVURGGMCPS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-7-8-20(16-19-13-3-1-2-4-15(13)23-16)18-10-11-9-12(21)5-6-14(11)22/h1-6,9-10,21-22H,8H2/b18-10+.
What are the key properties of 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile?
2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile has a molecular weight of 324.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile is sourced from PubChem (CID 136628632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).