[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate

C16H13NO2S — CID 5349236

IUPAC[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate
SMILESO=C(O/N=C1/CCSc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NO2S/c18-16(12-6-2-1-3-7-12)19-17-14-10-11-20-15-9-5-4-8-13(14)15/h1-9H,10-11H2/b17-14-
InChIKeySEOABUFODNEWOK-VKAVYKQESA-N
MW283.35 g/mol
LogP3.74
Rot. Bonds2

About [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate

[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate (PubChem CID 5349236) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate.

Molecular Properties

Compound Name[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate
PubChem CID5349236
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate
SMILESO=C(O/N=C1/CCSc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NO2S/c18-16(12-6-2-1-3-7-12)19-17-14-10-11-20-15-9-5-4-8-13(14)15/h1-9H,10-11H2/b17-14-
InChIKeySEOABUFODNEWOK-VKAVYKQESA-N
XLogP3.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.74
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'}

Analyze [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate?
The IUPAC name of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate (CID 5349236) is [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate.
What is the SMILES notation for [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate?
The canonical SMILES for [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate is O=C(O/N=C1/CCSc2ccccc21)c1ccccc1.
What is the InChIKey of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate?
The InChIKey is SEOABUFODNEWOK-VKAVYKQESA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(12-6-2-1-3-7-12)19-17-14-10-11-20-15-9-5-4-8-13(14)15/h1-9H,10-11H2/b17-14-.
What are the key properties of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate?
[(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate has a molecular weight of 283.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,3-dihydrothiochromen-4-ylideneamino] benzoate is sourced from PubChem (CID 5349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).