4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid

C14H21NO3S — CID 62703924

IUPAC4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid
SMILESCC(C)C1CCc2c(sc(=O)n2CCCC(=O)O)C1
InChIInChI=1S/C14H21NO3S/c1-9(2)10-5-6-11-12(8-10)19-14(18)15(11)7-3-4-13(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyRKLBHRORPZGCND-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.54
Rot. Bonds5

About 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid

4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid (PubChem CID 62703924) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid
PubChem CID62703924
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid
SMILESCC(C)C1CCc2c(sc(=O)n2CCCC(=O)O)C1
InChIInChI=1S/C14H21NO3S/c1-9(2)10-5-6-11-12(8-10)19-14(18)15(11)7-3-4-13(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyRKLBHRORPZGCND-UHFFFAOYSA-N
XLogP2.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid?
The IUPAC name of 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid (CID 62703924) is 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid is CC(C)C1CCc2c(sc(=O)n2CCCC(=O)O)C1.
What is the InChIKey of 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid?
The InChIKey is RKLBHRORPZGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)10-5-6-11-12(8-10)19-14(18)15(11)7-3-4-13(16)17/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid?
4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)butanoic acid is sourced from PubChem (CID 62703924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).