8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid

C12H19N3O5S2 — CID 167745076

IUPAC8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
SMILESCNS(=O)(=O)c1cnc(NC(=O)CCCCCCC(=O)O)s1
InChIInChI=1S/C12H19N3O5S2/c1-13-22(19,20)11-8-14-12(21-11)15-9(16)6-4-2-3-5-7-10(17)18/h8,13H,2-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyNYHZKOWVDKEMDW-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.41
Rot. Bonds10

About 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid

8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid (PubChem CID 167745076) has the molecular formula C12H19N3O5S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
PubChem CID167745076
Molecular FormulaC12H19N3O5S2
Molecular Weight349.43 g/mol
Exact Mass349.08
IUPAC Name8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
SMILESCNS(=O)(=O)c1cnc(NC(=O)CCCCCCC(=O)O)s1
InChIInChI=1S/C12H19N3O5S2/c1-13-22(19,20)11-8-14-12(21-11)15-9(16)6-4-2-3-5-7-10(17)18/h8,13H,2-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyNYHZKOWVDKEMDW-UHFFFAOYSA-N
XLogP1.41
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]hexanoic acid
CID 167951864
5-oxo-5-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 87954674
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
7-amino-N-(5-bromo-1,3-thiazol-2-yl)heptanamide
CID 60783690
5-[2-(methylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60940929
2-acetamido-1,3-thiazole-5-sulfonic acid;hydrochloride
CID 174821930
7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
CID 166394237
4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 27407172
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]propanoic acid
CID 103862594
2-chloro-N-methyl-1,3-thiazole-5-sulfonamide
CID 43455781
N-[5-(cyclopropylsulfamoyl)-1,3-thiazol-2-yl]acetamide
CID 90480612

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid (CID 167745076) is 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid is CNS(=O)(=O)c1cnc(NC(=O)CCCCCCC(=O)O)s1.
What is the InChIKey of 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The InChIKey is NYHZKOWVDKEMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S2/c1-13-22(19,20)11-8-14-12(21-11)15-9(16)6-4-2-3-5-7-10(17)18/h8,13H,2-7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(methylsulfamoyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 167745076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).