N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide

C14H11N3OS — CID 1072933

IUPACN-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3snnc3c2)cc1
InChIInChI=1S/C14H11N3OS/c1-9-2-5-11(6-3-9)15-14(18)10-4-7-13-12(8-10)16-17-19-13/h2-8H,1H3,(H,15,18)
InChIKeyXRUQKEZPNNBBGO-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.25
Rot. Bonds2

About N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide

N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 1072933) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID1072933
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC NameN-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3snnc3c2)cc1
InChIInChI=1S/C14H11N3OS/c1-9-2-5-11(6-3-9)15-14(18)10-4-7-13-12(8-10)16-17-19-13/h2-8H,1H3,(H,15,18)
InChIKeyXRUQKEZPNNBBGO-UHFFFAOYSA-N
XLogP3.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide (CID 1072933) is N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is XRUQKEZPNNBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-2-5-11(6-3-9)15-14(18)10-4-7-13-12(8-10)16-17-19-13/h2-8H,1H3,(H,15,18).
What are the key properties of N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide?
N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 269.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 1072933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).