(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid

C18H17ClN2O6S — CID 19842307

IUPAC(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CCN(C(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H17ClN2O6S/c19-11-1-2-13-14(9-11)28-18(26)21(13)10-15(22)20-7-5-12(6-8-20)27-17(25)4-3-16(23)24/h1-4,9,12H,5-8,10H2,(H,23,24)/b4-3+
InChIKeyZKRJNKNNBDXELU-ONEGZZNKSA-N
MW424.86 g/mol
LogP1.89
Rot. Bonds5

About (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 19842307) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid
PubChem CID19842307
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC1CCN(C(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H17ClN2O6S/c19-11-1-2-13-14(9-11)28-18(26)21(13)10-15(22)20-7-5-12(6-8-20)27-17(25)4-3-16(23)24/h1-4,9,12H,5-8,10H2,(H,23,24)/b4-3+
InChIKeyZKRJNKNNBDXELU-ONEGZZNKSA-N
XLogP1.89
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-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 (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid (CID 19842307) is (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OC1CCN(C(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1.
What is the InChIKey of (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is ZKRJNKNNBDXELU-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c19-11-1-2-13-14(9-11)28-18(26)21(13)10-15(22)20-7-5-12(6-8-20)27-17(25)4-3-16(23)24/h1-4,9,12H,5-8,10H2,(H,23,24)/b4-3+.
What are the key properties of (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 424.86 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidin-4-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 19842307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).