2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid

C15H20N2O4S3 — CID 18551585

IUPAC2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
SMILESCCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1
InChIInChI=1S/C15H20N2O4S3/c1-3-4-5-8-22-15-16-12-7-6-11(9-13(12)23-15)24(20,21)17-10(2)14(18)19/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyIMOZVSGWWWIEEH-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.33
Rot. Bonds9

About 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid

2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (PubChem CID 18551585) has the molecular formula C15H20N2O4S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
PubChem CID18551585
Molecular FormulaC15H20N2O4S3
Molecular Weight388.54 g/mol
Exact Mass388.06
IUPAC Name2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
SMILESCCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1
InChIInChI=1S/C15H20N2O4S3/c1-3-4-5-8-22-15-16-12-7-6-11(9-13(12)23-15)24(20,21)17-10(2)14(18)19/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyIMOZVSGWWWIEEH-UHFFFAOYSA-N
XLogP3.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (CID 18551585) is 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is CCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1.
What is the InChIKey of 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The InChIKey is IMOZVSGWWWIEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3/c1-3-4-5-8-22-15-16-12-7-6-11(9-13(12)23-15)24(20,21)17-10(2)14(18)19/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid has a molecular weight of 388.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 18551585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).