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

C12H11ClN4S — CID 66397296

IUPAC5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCn1ccc(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H11ClN4S/c1-17-5-4-8(7-17)6-14-11-9(13)2-3-10-12(11)16-18-15-10/h2-5,7,14H,6H2,1H3
InChIKeyGLICRCXEWOFEIK-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.30
Rot. Bonds3

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

5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 66397296) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID66397296
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCn1ccc(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H11ClN4S/c1-17-5-4-8(7-17)6-14-11-9(13)2-3-10-12(11)16-18-15-10/h2-5,7,14H,6H2,1H3
InChIKeyGLICRCXEWOFEIK-UHFFFAOYSA-N
XLogP3.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 66397296) is 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine is Cn1ccc(CNc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is GLICRCXEWOFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-17-5-4-8(7-17)6-14-11-9(13)2-3-10-12(11)16-18-15-10/h2-5,7,14H,6H2,1H3.
What are the key properties of 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 278.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 66397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).