2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide

C20H20N6O3S3 — CID 144557165

IUPAC2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
SMILESCC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(-c4nnc(N)s4)cc3)cc2s1
InChIInChI=1S/C20H20N6O3S3/c1-11(17(27)23-8-9-32(22,28)29)18-24-15-7-6-14(10-16(15)30-18)12-2-4-13(5-3-12)19-25-26-20(21)31-19/h2-7,10-11H,8-9H2,1H3,(H2,21,26)(H,23,27)(H2,22,28,29)
InChIKeyGRBLGTRVZHGDRD-UHFFFAOYSA-N
MW488.62 g/mol
LogP2.57
Rot. Bonds7

About 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide

2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide (PubChem CID 144557165) has the molecular formula C20H20N6O3S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide.

Molecular Properties

Compound Name2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
PubChem CID144557165
Molecular FormulaC20H20N6O3S3
Molecular Weight488.62 g/mol
Exact Mass488.08
IUPAC Name2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
SMILESCC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(-c4nnc(N)s4)cc3)cc2s1
InChIInChI=1S/C20H20N6O3S3/c1-11(17(27)23-8-9-32(22,28)29)18-24-15-7-6-14(10-16(15)30-18)12-2-4-13(5-3-12)19-25-26-20(21)31-19/h2-7,10-11H,8-9H2,1H3,(H2,21,26)(H,23,27)(H2,22,28,29)
InChIKeyGRBLGTRVZHGDRD-UHFFFAOYSA-N
XLogP2.57
TPSA153.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide
CID 144557271
2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
CID 123822474
2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 157372129
2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
CID 160515290
(2R)-2-(2,6-dichlorophenyl)-N-(2-sulfamoylethyl)propanamide
CID 95282761
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137394646
2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 90057547
2-[[6-(4-butanoylphenyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 147563095
N-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]methanesulfonamide
CID 70285052
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide?
The IUPAC name of 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide (CID 144557165) is 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide.
What is the SMILES notation for 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide?
The canonical SMILES for 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide is CC(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(-c4nnc(N)s4)cc3)cc2s1.
What is the InChIKey of 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide?
The InChIKey is GRBLGTRVZHGDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S3/c1-11(17(27)23-8-9-32(22,28)29)18-24-15-7-6-14(10-16(15)30-18)12-2-4-13(5-3-12)19-25-26-20(21)31-19/h2-7,10-11H,8-9H2,1H3,(H2,21,26)(H,23,27)(H2,22,28,29).
What are the key properties of 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide?
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide has a molecular weight of 488.62 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide is sourced from PubChem (CID 144557165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).