[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate

C24H18N2O2S — CID 89151316

IUPAC[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CCn2c3ccc(C(=S)c4ccccc4)cc3c3cccc1c32
InChIInChI=1S/C24H18N2O2S/c1-15(27)28-25-21-12-13-26-22-11-10-17(24(29)16-6-3-2-4-7-16)14-20(22)18-8-5-9-19(21)23(18)26/h2-11,14H,12-13H2,1H3/b25-21+
InChIKeyCYYBIGVRWSWBIT-NJNXFGOHSA-N
MW398.49 g/mol
LogP5.23
Rot. Bonds3

About [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate

[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate (PubChem CID 89151316) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate
PubChem CID89151316
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CCn2c3ccc(C(=S)c4ccccc4)cc3c3cccc1c32
InChIInChI=1S/C24H18N2O2S/c1-15(27)28-25-21-12-13-26-22-11-10-17(24(29)16-6-3-2-4-7-16)14-20(22)18-8-5-9-19(21)23(18)26/h2-11,14H,12-13H2,1H3/b25-21+
InChIKeyCYYBIGVRWSWBIT-NJNXFGOHSA-N
XLogP5.23
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate?
The IUPAC name of [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate (CID 89151316) is [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate?
The canonical SMILES for [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate is CC(=O)O/N=C1\CCn2c3ccc(C(=S)c4ccccc4)cc3c3cccc1c32.
What is the InChIKey of [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate?
The InChIKey is CYYBIGVRWSWBIT-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-15(27)28-25-21-12-13-26-22-11-10-17(24(29)16-6-3-2-4-7-16)14-20(22)18-8-5-9-19(21)23(18)26/h2-11,14H,12-13H2,1H3/b25-21+.
What are the key properties of [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate?
[(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate has a molecular weight of 398.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-(benzenecarbonothioyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] acetate is sourced from PubChem (CID 89151316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).