N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide

C16H14N4O4S — CID 6736127

IUPACN'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C16H14N4O4S/c1-23-11-5-10(6-12(8-11)24-2)16(22)18-17-15(21)9-3-4-13-14(7-9)20-25-19-13/h3-8H,1-2H3,(H,17,21)(H,18,22)
InChIKeyVPRRXKCLXDRMPK-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.78
Rot. Bonds4

About N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide

N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide (PubChem CID 6736127) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide
PubChem CID6736127
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C16H14N4O4S/c1-23-11-5-10(6-12(8-11)24-2)16(22)18-17-15(21)9-3-4-13-14(7-9)20-25-19-13/h3-8H,1-2H3,(H,17,21)(H,18,22)
InChIKeyVPRRXKCLXDRMPK-UHFFFAOYSA-N
XLogP1.78
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide?
The IUPAC name of N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide (CID 6736127) is N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide is COc1cc(OC)cc(C(=O)NNC(=O)c2ccc3nsnc3c2)c1.
What is the InChIKey of N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide?
The InChIKey is VPRRXKCLXDRMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-23-11-5-10(6-12(8-11)24-2)16(22)18-17-15(21)9-3-4-13-14(7-9)20-25-19-13/h3-8H,1-2H3,(H,17,21)(H,18,22).
What are the key properties of N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide?
N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide has a molecular weight of 358.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxybenzoyl)-2,1,3-benzothiadiazole-5-carbohydrazide is sourced from PubChem (CID 6736127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).