5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine

C13H8ClF2N3S — CID 65473670

IUPAC5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(CNc2c(Cl)ccc3nsnc23)c1F
InChIInChI=1S/C13H8ClF2N3S/c14-8-4-5-10-13(19-20-18-10)12(8)17-6-7-2-1-3-9(15)11(7)16/h1-5,17H,6H2
InChIKeyRTSNBOLTGWRPII-UHFFFAOYSA-N
MW311.74 g/mol
LogP4.24
Rot. Bonds3

About 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473670) has the molecular formula C13H8ClF2N3S and a molecular weight of 311.74 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65473670
Molecular FormulaC13H8ClF2N3S
Molecular Weight311.74 g/mol
Exact Mass311.01
IUPAC Name5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(CNc2c(Cl)ccc3nsnc23)c1F
InChIInChI=1S/C13H8ClF2N3S/c14-8-4-5-10-13(19-20-18-10)12(8)17-6-7-2-1-3-9(15)11(7)16/h1-5,17H,6H2
InChIKeyRTSNBOLTGWRPII-UHFFFAOYSA-N
XLogP4.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 65473670) is 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Fc1cccc(CNc2c(Cl)ccc3nsnc23)c1F.
What is the InChIKey of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is RTSNBOLTGWRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3S/c14-8-4-5-10-13(19-20-18-10)12(8)17-6-7-2-1-3-9(15)11(7)16/h1-5,17H,6H2.
What are the key properties of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 311.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).