3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one

C17H21N4O2S2+ — CID 9225894

IUPAC3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C(CN1CSCC1=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H20N4O2S2/c22-16(10-21-12-24-11-17(21)23)20-7-5-19(6-8-20)9-15-18-13-3-1-2-4-14(13)25-15/h1-4H,5-12H2/p+1
InChIKeyAEOVNHUXHNIZPS-UHFFFAOYSA-O
MW377.52 g/mol
LogP0.06
Rot. Bonds4

About 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one

3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one (PubChem CID 9225894) has the molecular formula C17H21N4O2S2+ and a molecular weight of 377.52 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
PubChem CID9225894
Molecular FormulaC17H21N4O2S2+
Molecular Weight377.52 g/mol
Exact Mass377.11
IUPAC Name3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C(CN1CSCC1=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H20N4O2S2/c22-16(10-21-12-24-11-17(21)23)20-7-5-19(6-8-20)9-15-18-13-3-1-2-4-14(13)25-15/h1-4H,5-12H2/p+1
InChIKeyAEOVNHUXHNIZPS-UHFFFAOYSA-O
XLogP0.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 9238071
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one (CID 9225894) is 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one is O=C(CN1CSCC1=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one?
The InChIKey is AEOVNHUXHNIZPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O2S2/c22-16(10-21-12-24-11-17(21)23)20-7-5-19(6-8-20)9-15-18-13-3-1-2-4-14(13)25-15/h1-4H,5-12H2/p+1.
What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one?
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one has a molecular weight of 377.52 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9225894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).