[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate

C22H16FNO2S — CID 135564023

IUPAC[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate
SMILESCc1ccc2c(c1)/C(=N/OC(=O)c1cccc(F)c1)c1ccccc1CS2
InChIInChI=1S/C22H16FNO2S/c1-14-9-10-20-19(11-14)21(18-8-3-2-5-16(18)13-27-20)24-26-22(25)15-6-4-7-17(23)12-15/h2-12H,13H2,1H3/b24-21+
InChIKeyIZYHNLWARZZFKV-DARPEHSRSA-N
MW377.44 g/mol
LogP5.35
Rot. Bonds2

About [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate

[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate (PubChem CID 135564023) has the molecular formula C22H16FNO2S and a molecular weight of 377.44 g/mol. Its IUPAC name is [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate
PubChem CID135564023
Molecular FormulaC22H16FNO2S
Molecular Weight377.44 g/mol
Exact Mass377.09
IUPAC Name[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate
SMILESCc1ccc2c(c1)/C(=N/OC(=O)c1cccc(F)c1)c1ccccc1CS2
InChIInChI=1S/C22H16FNO2S/c1-14-9-10-20-19(11-14)21(18-8-3-2-5-16(18)13-27-20)24-26-22(25)15-6-4-7-17(23)12-15/h2-12H,13H2,1H3/b24-21+
InChIKeyIZYHNLWARZZFKV-DARPEHSRSA-N
XLogP5.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.35
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate?
The IUPAC name of [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate (CID 135564023) is [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate.
What is the SMILES notation for [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate?
The canonical SMILES for [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate is Cc1ccc2c(c1)/C(=N/OC(=O)c1cccc(F)c1)c1ccccc1CS2.
What is the InChIKey of [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate?
The InChIKey is IZYHNLWARZZFKV-DARPEHSRSA-N. The full InChI is InChI=1S/C22H16FNO2S/c1-14-9-10-20-19(11-14)21(18-8-3-2-5-16(18)13-27-20)24-26-22(25)15-6-4-7-17(23)12-15/h2-12H,13H2,1H3/b24-21+.
What are the key properties of [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate?
[(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate has a molecular weight of 377.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)amino] 3-fluorobenzoate is sourced from PubChem (CID 135564023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).