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

C21H15N3O3S2 — CID 3256726

IUPACmethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C21H15N3O3S2/c1-27-19(26)14-8-6-13(7-9-14)18(25)23-20(28)24-21-22-16-11-10-12-4-2-3-5-15(12)17(16)29-21/h2-11H,1H3,(H2,22,23,24,25,28)
InChIKeyQUZORURWKPEKDL-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.36
Rot. Bonds3

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

methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate (PubChem CID 3256726) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate
PubChem CID3256726
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Namemethyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2nc3ccc4ccccc4c3s2)cc1
InChIInChI=1S/C21H15N3O3S2/c1-27-19(26)14-8-6-13(7-9-14)18(25)23-20(28)24-21-22-16-11-10-12-4-2-3-5-15(12)17(16)29-21/h2-11H,1H3,(H2,22,23,24,25,28)
InChIKeyQUZORURWKPEKDL-UHFFFAOYSA-N
XLogP4.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate (CID 3256726) is methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3ccc4ccccc4c3s2)cc1.
What is the InChIKey of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate?
The InChIKey is QUZORURWKPEKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-27-19(26)14-8-6-13(7-9-14)18(25)23-20(28)24-21-22-16-11-10-12-4-2-3-5-15(12)17(16)29-21/h2-11H,1H3,(H2,22,23,24,25,28).
What are the key properties of methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate?
methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzo[g][1,3]benzothiazol-2-ylcarbamothioylcarbamoyl)benzoate is sourced from PubChem (CID 3256726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).