2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid

C22H27NO3S2 — CID 23179996

IUPAC2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid
SMILESC=CCCC(CCC=C)(C(=O)O)C(C(=O)S)c1nc2c(C(C)C)cccc2s1
InChIInChI=1S/C22H27NO3S2/c1-5-7-12-22(21(25)26,13-8-6-2)17(20(24)27)19-23-18-15(14(3)4)10-9-11-16(18)28-19/h5-6,9-11,14,17H,1-2,7-8,12-13H2,3-4H3,(H,24,27)(H,25,26)
InChIKeyRBQWWXXIXHMILG-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.96
Rot. Bonds11

About 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid

2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid (PubChem CID 23179996) has the molecular formula C22H27NO3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid.

Molecular Properties

Compound Name2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid
PubChem CID23179996
Molecular FormulaC22H27NO3S2
Molecular Weight417.60 g/mol
Exact Mass417.14
IUPAC Name2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid
SMILESC=CCCC(CCC=C)(C(=O)O)C(C(=O)S)c1nc2c(C(C)C)cccc2s1
InChIInChI=1S/C22H27NO3S2/c1-5-7-12-22(21(25)26,13-8-6-2)17(20(24)27)19-23-18-15(14(3)4)10-9-11-16(18)28-19/h5-6,9-11,14,17H,1-2,7-8,12-13H2,3-4H3,(H,24,27)(H,25,26)
InChIKeyRBQWWXXIXHMILG-UHFFFAOYSA-N
XLogP5.96
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid?
The IUPAC name of 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid (CID 23179996) is 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid.
What is the SMILES notation for 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid?
The canonical SMILES for 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid is C=CCCC(CCC=C)(C(=O)O)C(C(=O)S)c1nc2c(C(C)C)cccc2s1.
What is the InChIKey of 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid?
The InChIKey is RBQWWXXIXHMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S2/c1-5-7-12-22(21(25)26,13-8-6-2)17(20(24)27)19-23-18-15(14(3)4)10-9-11-16(18)28-19/h5-6,9-11,14,17H,1-2,7-8,12-13H2,3-4H3,(H,24,27)(H,25,26).
What are the key properties of 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid?
2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid has a molecular weight of 417.60 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid is sourced from PubChem (CID 23179996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).