5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

C15H18ClN3O4S — CID 23276491

IUPAC5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CC[N+]([O-])(CCO)CC1
InChIInChI=1S/C15H18ClN3O4S/c16-11-1-2-13-12(9-11)18(15(22)24-13)10-14(21)17-3-5-19(23,6-4-17)7-8-20/h1-2,9,20H,3-8,10H2
InChIKeyRWMRSWDIYWVQIY-UHFFFAOYSA-N
MW371.85 g/mol
LogP0.87
Rot. Bonds4

About 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one

5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (PubChem CID 23276491) has the molecular formula C15H18ClN3O4S and a molecular weight of 371.85 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
PubChem CID23276491
Molecular FormulaC15H18ClN3O4S
Molecular Weight371.85 g/mol
Exact Mass371.07
IUPAC Name5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CC[N+]([O-])(CCO)CC1
InChIInChI=1S/C15H18ClN3O4S/c16-11-1-2-13-12(9-11)18(15(22)24-13)10-14(21)17-3-5-19(23,6-4-17)7-8-20/h1-2,9,20H,3-8,10H2
InChIKeyRWMRSWDIYWVQIY-UHFFFAOYSA-N
XLogP0.87
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 50.87
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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Related Compounds

Tiaramide Hydrochloride
CID 443949
Tiaramide
CID 5469
2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-
CID 36417
5-Chloro-3-(2-oxo-2-(1-piperazinyl)ethyl)-2(3H)-benzothiazolone
CID 169502
Nta 208
CID 36156
5-Chloro-3-(2-hydroxy-2-iminoethyl)-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1,3-benzothiazol-3-ium
CID 214528
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 44271206
2-[[1-[2-(5-Chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperidine-4-carbonyl]amino]ethyl hydrogen sulfate
CID 44271222
Hpr 611
CID 3082453
5-Chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
CID 36157
Tiaramide-N-acetic acid
CID 13276639
5-Chloro-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
CID 10024273

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one (CID 23276491) is 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CC[N+]([O-])(CCO)CC1.
What is the InChIKey of 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
The InChIKey is RWMRSWDIYWVQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S/c16-11-1-2-13-12(9-11)18(15(22)24-13)10-14(21)17-3-5-19(23,6-4-17)7-8-20/h1-2,9,20H,3-8,10H2.
What are the key properties of 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one?
5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one has a molecular weight of 371.85 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 23276491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).