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

C14H10ClN3OS — CID 24790967

IUPACN-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1
InChIInChI=1S/C14H10ClN3OS/c1-8-2-4-11(10(15)6-8)16-14(19)9-3-5-12-13(7-9)18-20-17-12/h2-7H,1H3,(H,16,19)
InChIKeyBLMNCHCGVKVYEB-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.91
Rot. Bonds2

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

N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 24790967) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID24790967
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC NameN-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1
InChIInChI=1S/C14H10ClN3OS/c1-8-2-4-11(10(15)6-8)16-14(19)9-3-5-12-13(7-9)18-20-17-12/h2-7H,1H3,(H,16,19)
InChIKeyBLMNCHCGVKVYEB-UHFFFAOYSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 24790967) is N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is BLMNCHCGVKVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c1-8-2-4-11(10(15)6-8)16-14(19)9-3-5-12-13(7-9)18-20-17-12/h2-7H,1H3,(H,16,19).
What are the key properties of N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 303.77 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 24790967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).