methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate

C20H14N2O3S — CID 3989387

IUPACmethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C20H14N2O3S/c1-25-19(24)14-8-6-13(7-9-14)18(23)22-20-21-16-11-10-12-4-2-3-5-15(12)17(16)26-20/h2-11H,1H3,(H,21,22,23)
InChIKeyRXFZFLGSBDYGEL-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.49
Rot. Bonds3

About methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate

methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate (PubChem CID 3989387) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate
PubChem CID3989387
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Namemethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C20H14N2O3S/c1-25-19(24)14-8-6-13(7-9-14)18(23)22-20-21-16-11-10-12-4-2-3-5-15(12)17(16)26-20/h2-11H,1H3,(H,21,22,23)
InChIKeyRXFZFLGSBDYGEL-UHFFFAOYSA-N
XLogP4.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)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 methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate (CID 3989387) is methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1.
What is the InChIKey of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate?
The InChIKey is RXFZFLGSBDYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c1-25-19(24)14-8-6-13(7-9-14)18(23)22-20-21-16-11-10-12-4-2-3-5-15(12)17(16)26-20/h2-11H,1H3,(H,21,22,23).
What are the key properties of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate?
methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate has a molecular weight of 362.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 3989387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).