3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid

C18H20N2O3S2 — CID 88708138

IUPAC3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid
SMILESCC(C)C(C(=O)O)(C(C)C)C(C(=O)S)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C18H20N2O3S2/c1-9(2)18(10(3)4,17(22)23)14(16(21)24)15-20-12-7-11(8-19)5-6-13(12)25-15/h5-7,9-10,14H,1-4H3,(H,21,24)(H,22,23)
InChIKeyXKURMNBYJFCLNV-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.09
Rot. Bonds6

About 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid

3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid (PubChem CID 88708138) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid
PubChem CID88708138
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid
SMILESCC(C)C(C(=O)O)(C(C)C)C(C(=O)S)c1nc2cc(C#N)ccc2s1
InChIInChI=1S/C18H20N2O3S2/c1-9(2)18(10(3)4,17(22)23)14(16(21)24)15-20-12-7-11(8-19)5-6-13(12)25-15/h5-7,9-10,14H,1-4H3,(H,21,24)(H,22,23)
InChIKeyXKURMNBYJFCLNV-UHFFFAOYSA-N
XLogP4.09
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid?
The IUPAC name of 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid (CID 88708138) is 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid?
The canonical SMILES for 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid is CC(C)C(C(=O)O)(C(C)C)C(C(=O)S)c1nc2cc(C#N)ccc2s1.
What is the InChIKey of 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid?
The InChIKey is XKURMNBYJFCLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-9(2)18(10(3)4,17(22)23)14(16(21)24)15-20-12-7-11(8-19)5-6-13(12)25-15/h5-7,9-10,14H,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid?
3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid has a molecular weight of 376.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-2,2-di(propan-2-yl)-4-sulfanylbutanoic acid is sourced from PubChem (CID 88708138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).