N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide

C18H12ClN3O2S — CID 5170890

IUPACN-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide
SMILESCc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc3nsnc23)o1
InChIInChI=1S/C18H12ClN3O2S/c1-10-11(4-2-5-12(10)19)15-8-9-16(24-15)18(23)20-13-6-3-7-14-17(13)22-25-21-14/h2-9H,1H3,(H,20,23)
InChIKeyZFJIGHMQVZDVKM-UHFFFAOYSA-N
MW369.83 g/mol
LogP5.17
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide

N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide (PubChem CID 5170890) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide
PubChem CID5170890
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide
SMILESCc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc3nsnc23)o1
InChIInChI=1S/C18H12ClN3O2S/c1-10-11(4-2-5-12(10)19)15-8-9-16(24-15)18(23)20-13-6-3-7-14-17(13)22-25-21-14/h2-9H,1H3,(H,20,23)
InChIKeyZFJIGHMQVZDVKM-UHFFFAOYSA-N
XLogP5.17
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide (CID 5170890) is N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide is Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc3nsnc23)o1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide?
The InChIKey is ZFJIGHMQVZDVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c1-10-11(4-2-5-12(10)19)15-8-9-16(24-15)18(23)20-13-6-3-7-14-17(13)22-25-21-14/h2-9H,1H3,(H,20,23).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide has a molecular weight of 369.83 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chloro-2-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 5170890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).