(thian-4-ylideneamino) benzoate

C12H13NO2S — CID 747398

IUPAC(thian-4-ylideneamino) benzoate
SMILESO=C(ON=C1CCSCC1)c1ccccc1
InChIInChI=1S/C12H13NO2S/c14-12(10-4-2-1-3-5-10)15-13-11-6-8-16-9-7-11/h1-5H,6-9H2
InChIKeyNVAVALYBOSBMHB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.73
Rot. Bonds2

About (thian-4-ylideneamino) benzoate

(thian-4-ylideneamino) benzoate (PubChem CID 747398) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (thian-4-ylideneamino) benzoate.

Molecular Properties

Compound Name(thian-4-ylideneamino) benzoate
PubChem CID747398
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(thian-4-ylideneamino) benzoate
SMILESO=C(ON=C1CCSCC1)c1ccccc1
InChIInChI=1S/C12H13NO2S/c14-12(10-4-2-1-3-5-10)15-13-11-6-8-16-9-7-11/h1-5H,6-9H2
InChIKeyNVAVALYBOSBMHB-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.73
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 (thian-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

Related Compounds

2,3-dihydro-4H-thiochromen-4-one O-benzoyloxime
CID 5349236
2H,3H-benzo[e]thiin-4-ylideneazamethyl 4-fluorobenzoate
CID 5400239
Acetophenone o-benzoyloxime
CID 5900887
Acetoxime benzoate
CID 569855
[[Amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2808357
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 5714412
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate
CID 5732351
[(2-Methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate
CID 2805541
4-[(Benzoyloxy)imino]cyclohexa-2,5-dien-1-one
CID 264829
(Thian-4-ylidene)amino 4-bromobenzoate
CID 4345156
(Thian-4-ylideneamino) 3-methylbenzoate
CID 4486695
[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
CID 5333752

Frequently Asked Questions

What is the IUPAC name of (thian-4-ylideneamino) benzoate?
The IUPAC name of (thian-4-ylideneamino) benzoate (CID 747398) is (thian-4-ylideneamino) benzoate.
What is the SMILES notation for (thian-4-ylideneamino) benzoate?
The canonical SMILES for (thian-4-ylideneamino) benzoate is O=C(ON=C1CCSCC1)c1ccccc1.
What is the InChIKey of (thian-4-ylideneamino) benzoate?
The InChIKey is NVAVALYBOSBMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-12(10-4-2-1-3-5-10)15-13-11-6-8-16-9-7-11/h1-5H,6-9H2.
What are the key properties of (thian-4-ylideneamino) benzoate?
(thian-4-ylideneamino) benzoate has a molecular weight of 235.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (thian-4-ylideneamino) benzoate is sourced from PubChem (CID 747398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).