(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one

C14H15N3OS — CID 58811902

IUPAC(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one
SMILESO=C1CCCCC/C1=N\Nc1ccc2ncsc2c1
InChIInChI=1S/C14H15N3OS/c18-13-5-3-1-2-4-11(13)17-16-10-6-7-12-14(8-10)19-9-15-12/h6-9,16H,1-5H2/b17-11+
InChIKeyHUVOPXXQSQZKHB-GZTJUZNOSA-N
MW273.36 g/mol
LogP3.60
Rot. Bonds2

About (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one

(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one (PubChem CID 58811902) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one.

Molecular Properties

Compound Name(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one
PubChem CID58811902
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one
SMILESO=C1CCCCC/C1=N\Nc1ccc2ncsc2c1
InChIInChI=1S/C14H15N3OS/c18-13-5-3-1-2-4-11(13)17-16-10-6-7-12-14(8-10)19-9-15-12/h6-9,16H,1-5H2/b17-11+
InChIKeyHUVOPXXQSQZKHB-GZTJUZNOSA-N
XLogP3.60
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one?
The IUPAC name of (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one (CID 58811902) is (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one.
What is the SMILES notation for (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one?
The canonical SMILES for (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one is O=C1CCCCC/C1=N\Nc1ccc2ncsc2c1.
What is the InChIKey of (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one?
The InChIKey is HUVOPXXQSQZKHB-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H15N3OS/c18-13-5-3-1-2-4-11(13)17-16-10-6-7-12-14(8-10)19-9-15-12/h6-9,16H,1-5H2/b17-11+.
What are the key properties of (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one?
(2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one has a molecular weight of 273.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzothiazol-6-ylhydrazinylidene)cycloheptan-1-one is sourced from PubChem (CID 58811902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).