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

C16H22N2O4S3 — CID 18551623

IUPAC2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1
InChIInChI=1S/C16H22N2O4S3/c1-3-4-5-6-9-23-16-17-13-8-7-12(10-14(13)24-16)25(21,22)18-11(2)15(19)20/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyMOSDGLPOUAREGC-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.72
Rot. Bonds10

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

2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (PubChem CID 18551623) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
PubChem CID18551623
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Name2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1
InChIInChI=1S/C16H22N2O4S3/c1-3-4-5-6-9-23-16-17-13-8-7-12(10-14(13)24-16)25(21,22)18-11(2)15(19)20/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyMOSDGLPOUAREGC-UHFFFAOYSA-N
XLogP3.72
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.72
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-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (CID 18551623) is 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is CCCCCCSc1nc2ccc(S(=O)(=O)NC(C)C(=O)O)cc2s1.
What is the InChIKey of 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
The InChIKey is MOSDGLPOUAREGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-3-4-5-6-9-23-16-17-13-8-7-12(10-14(13)24-16)25(21,22)18-11(2)15(19)20/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?
2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid has a molecular weight of 402.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 18551623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).