methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate

C16H12N4O3S2 — CID 17099248

IUPACmethyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C16H12N4O3S2/c1-23-15(22)10-4-2-3-5-11(10)17-16(24)18-14(21)9-6-7-12-13(8-9)20-25-19-12/h2-8H,1H3,(H2,17,18,21,24)
InChIKeyWPGYPOHHZMDPAS-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate

methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate (PubChem CID 17099248) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
PubChem CID17099248
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Namemethyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C16H12N4O3S2/c1-23-15(22)10-4-2-3-5-11(10)17-16(24)18-14(21)9-6-7-12-13(8-9)20-25-19-12/h2-8H,1H3,(H2,17,18,21,24)
InChIKeyWPGYPOHHZMDPAS-UHFFFAOYSA-N
XLogP2.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313864
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 135773271
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
CID 6919302
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
CID 26817794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate?
The IUPAC name of methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate (CID 17099248) is methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2nsnc2c1.
What is the InChIKey of methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate?
The InChIKey is WPGYPOHHZMDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-23-15(22)10-4-2-3-5-11(10)17-16(24)18-14(21)9-6-7-12-13(8-9)20-25-19-12/h2-8H,1H3,(H2,17,18,21,24).
What are the key properties of methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate?
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate has a molecular weight of 372.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 17099248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).