2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid

C15H16ClN3O5S — CID 23276666

IUPAC2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1([O-])CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H16ClN3O5S/c16-10-1-2-12-11(7-10)18(15(23)25-12)8-13(20)17-3-5-19(24,6-4-17)9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyOIDBBHCSHHUCPJ-UHFFFAOYSA-N
MW385.83 g/mol
LogP0.96
Rot. Bonds4

About 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid

2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid (PubChem CID 23276666) has the molecular formula C15H16ClN3O5S and a molecular weight of 385.83 g/mol. Its IUPAC name is 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid
PubChem CID23276666
Molecular FormulaC15H16ClN3O5S
Molecular Weight385.83 g/mol
Exact Mass385.05
IUPAC Name2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1([O-])CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H16ClN3O5S/c16-10-1-2-12-11(7-10)18(15(23)25-12)8-13(20)17-3-5-19(24,6-4-17)9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyOIDBBHCSHHUCPJ-UHFFFAOYSA-N
XLogP0.96
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid (CID 23276666) is 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid is O=C(O)C[N+]1([O-])CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid?
The InChIKey is OIDBBHCSHHUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O5S/c16-10-1-2-12-11(7-10)18(15(23)25-12)8-13(20)17-3-5-19(24,6-4-17)9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22).
What are the key properties of 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid?
2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid has a molecular weight of 385.83 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-1-oxidopiperazin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 23276666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).