1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one

C22H23N3O3S2 — CID 58031683

IUPAC1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
SMILESCc1nc(N2CCN(Cc3ccccc3)S2(=O)=O)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C22H23N3O3S2/c1-17-21(20(26)13-12-18-8-4-2-5-9-18)29-22(23-17)25-15-14-24(30(25,27)28)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3
InChIKeyRDPHNIPUUPCBRC-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.83
Rot. Bonds7

About 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one

1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one (PubChem CID 58031683) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
PubChem CID58031683
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one
SMILESCc1nc(N2CCN(Cc3ccccc3)S2(=O)=O)sc1C(=O)CCc1ccccc1
InChIInChI=1S/C22H23N3O3S2/c1-17-21(20(26)13-12-18-8-4-2-5-9-18)29-22(23-17)25-15-14-24(30(25,27)28)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3
InChIKeyRDPHNIPUUPCBRC-UHFFFAOYSA-N
XLogP3.83
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylphenyl)methyl]-3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031607
3-[[3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]-2-oxoimidazolidin-1-yl]methyl]benzoic acid
CID 58031535
ethyl 2-[3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]-2-oxoimidazolidin-1-yl]acetate
CID 58031592
1-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]-3-(3-phenylpropyl)imidazolidin-2-one
CID 58031631
4-hydroxy-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]pyridin-2-one
CID 159389726
1-[4-(4-fluorophenyl)-2-oxobutyl]-3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031680
ethyl 5-methyl-1-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
CID 59179647
4-methyl-2-[2-oxo-3-(2-phenylethyl)imidazolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 59481204
1-[2-(1H-indol-3-yl)ethyl]-3-[4-methyl-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031411
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031711
1-but-3-enyl-3-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58051068
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[4-methyl-5-(3-pyridin-3-ylpropanoyl)-1,3-thiazol-2-yl]imidazolidin-2-one
CID 58031474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one (CID 58031683) is 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one is Cc1nc(N2CCN(Cc3ccccc3)S2(=O)=O)sc1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
The InChIKey is RDPHNIPUUPCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-17-21(20(26)13-12-18-8-4-2-5-9-18)29-22(23-17)25-15-14-24(30(25,27)28)16-19-10-6-3-7-11-19/h2-11H,12-16H2,1H3.
What are the key properties of 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one?
1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one has a molecular weight of 441.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4-methyl-1,3-thiazol-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 58031683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).