5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione

C19H19N3O4S2 — CID 16670913

IUPAC5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C19H19N3O4S2/c1-21-18(25)14(28-19(21)26)10-15(23)22-8-6-11(7-9-22)16(24)17-20-12-4-2-3-5-13(12)27-17/h2-5,11,14H,6-10H2,1H3
InChIKeyUJUNJOMRADGHHK-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.80
Rot. Bonds4

About 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione

5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 16670913) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID16670913
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C19H19N3O4S2/c1-21-18(25)14(28-19(21)26)10-15(23)22-8-6-11(7-9-22)16(24)17-20-12-4-2-3-5-13(12)27-17/h2-5,11,14H,6-10H2,1H3
InChIKeyUJUNJOMRADGHHK-UHFFFAOYSA-N
XLogP2.80
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 16670594
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 16670610
(4-aminocyclohexyl)-(1,3-benzothiazol-2-yl)methanone
CID 67315824
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one
CID 110214266
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
4-[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156264

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione (CID 16670913) is 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)SC(CC(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)C1=O.
What is the InChIKey of 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UJUNJOMRADGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-21-18(25)14(28-19(21)26)10-15(23)22-8-6-11(7-9-22)16(24)17-20-12-4-2-3-5-13(12)27-17/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione?
5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16670913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).