N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C11H11N5O2S3 — CID 64558490

IUPACN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(N)c1csc(NS(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C11H11N5O2S3/c1-6(12)8-5-19-11(13-8)16-21(17,18)9-4-2-3-7-10(9)15-20-14-7/h2-6H,12H2,1H3,(H,13,16)
InChIKeyRDHHKQVCBKKVJF-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.97
Rot. Bonds4

About N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 64558490) has the molecular formula C11H11N5O2S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID64558490
Molecular FormulaC11H11N5O2S3
Molecular Weight341.44 g/mol
Exact Mass341.01
IUPAC NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(N)c1csc(NS(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C11H11N5O2S3/c1-6(12)8-5-19-11(13-8)16-21(17,18)9-4-2-3-7-10(9)15-20-14-7/h2-6H,12H2,1H3,(H,13,16)
InChIKeyRDHHKQVCBKKVJF-UHFFFAOYSA-N
XLogP1.97
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(5-bromo-1,3-thiazol-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 60785604
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 167983764
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
3-(1-aminoethyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 61480691

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 64558490) is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(N)c1csc(NS(=O)(=O)c2cccc3nsnc23)n1.
What is the InChIKey of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RDHHKQVCBKKVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S3/c1-6(12)8-5-19-11(13-8)16-21(17,18)9-4-2-3-7-10(9)15-20-14-7/h2-6H,12H2,1H3,(H,13,16).
What are the key properties of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 341.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 64558490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).