4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate

C18H16N3O2S- — CID 3626251

IUPAC4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate
SMILESC=C(NNc1ccc(C(=O)[O-])cc1)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C18H17N3O2S/c1-11-17(24-16-6-4-3-5-15(16)19-11)12(2)20-21-14-9-7-13(8-10-14)18(22)23/h3-10,19-21H,2H2,1H3,(H,22,23)/p-1
InChIKeyPMAYSPHODUOVSG-UHFFFAOYSA-M
MW338.41 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate

4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate (PubChem CID 3626251) has the molecular formula C18H16N3O2S- and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate
PubChem CID3626251
Molecular FormulaC18H16N3O2S-
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate
SMILESC=C(NNc1ccc(C(=O)[O-])cc1)C1=C(C)Nc2ccccc2S1
InChIInChI=1S/C18H17N3O2S/c1-11-17(24-16-6-4-3-5-15(16)19-11)12(2)20-21-14-9-7-13(8-10-14)18(22)23/h3-10,19-21H,2H2,1H3,(H,22,23)/p-1
InChIKeyPMAYSPHODUOVSG-UHFFFAOYSA-M
XLogP2.93
TPSA76.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]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 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate?
The IUPAC name of 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate (CID 3626251) is 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate?
The canonical SMILES for 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate is C=C(NNc1ccc(C(=O)[O-])cc1)C1=C(C)Nc2ccccc2S1.
What is the InChIKey of 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate?
The InChIKey is PMAYSPHODUOVSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O2S/c1-11-17(24-16-6-4-3-5-15(16)19-11)12(2)20-21-14-9-7-13(8-10-14)18(22)23/h3-10,19-21H,2H2,1H3,(H,22,23)/p-1.
What are the key properties of 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate?
4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethenyl]hydrazinyl]benzoate is sourced from PubChem (CID 3626251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).