(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate

C17H13NO2S — CID 54471954

IUPAC(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate
SMILESCC(=O)ON=CC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13NO2S/c1-12(19)20-18-11-14-10-13-6-2-4-8-16(13)21-17-9-5-3-7-15(14)17/h2-11H,1H3
InChIKeyXIYZXZWWBYILHP-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.24
Rot. Bonds2

About (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate

(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate (PubChem CID 54471954) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate.

Molecular Properties

Compound Name(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate
PubChem CID54471954
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate
SMILESCC(=O)ON=CC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C17H13NO2S/c1-12(19)20-18-11-14-10-13-6-2-4-8-16(13)21-17-9-5-3-7-15(14)17/h2-11H,1H3
InChIKeyXIYZXZWWBYILHP-UHFFFAOYSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate?
The IUPAC name of (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate (CID 54471954) is (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate.
What is the SMILES notation for (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate?
The canonical SMILES for (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate is CC(=O)ON=CC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate?
The InChIKey is XIYZXZWWBYILHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-12(19)20-18-11-14-10-13-6-2-4-8-16(13)21-17-9-5-3-7-15(14)17/h2-11H,1H3.
What are the key properties of (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate?
(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate has a molecular weight of 295.36 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate is sourced from PubChem (CID 54471954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).