2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone

C16H19N5O3S — CID 75473448

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C16H19N5O3S/c22-16(12-20-7-4-8-25(20,23)24)19-9-14(10-19)21-11-15(17-18-21)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2
InChIKeyFBMPYHAQPCIPBC-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.36
Rot. Bonds4

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 75473448) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
PubChem CID75473448
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(CN1CCCS1(=O)=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C16H19N5O3S/c22-16(12-20-7-4-8-25(20,23)24)19-9-14(10-19)21-11-15(17-18-21)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2
InChIKeyFBMPYHAQPCIPBC-UHFFFAOYSA-N
XLogP0.36
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 91624960
N-[2-oxo-2-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethyl]benzamide
CID 75473398
N-ethyl-4-oxo-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]butanamide
CID 146131664
1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 75473418
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630
2-[(2S)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342629
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 91624928
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
[(3S)-oxolan-3-yl]-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 97342620
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
(1-methylpyrrol-2-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 75473419

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone (CID 75473448) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone is O=C(CN1CCCS1(=O)=O)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is FBMPYHAQPCIPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-16(12-20-7-4-8-25(20,23)24)19-9-14(10-19)21-11-15(17-18-21)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 361.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 75473448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).