(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

C18H18ClN3O3S — CID 9353888

IUPAC(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C18H18ClN3O3S/c1-18(2,3)13(23)8-16-22(15(24)10-26-16)9-14-20-17(21-25-14)11-6-4-5-7-12(11)19/h4-8H,9-10H2,1-3H3/b16-8-
InChIKeyFYBHVTIUYFWPBY-PXNMLYILSA-N
MW391.88 g/mol
LogP3.92
Rot. Bonds4

About (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 9353888) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID9353888
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C18H18ClN3O3S/c1-18(2,3)13(23)8-16-22(15(24)10-26-16)9-14-20-17(21-25-14)11-6-4-5-7-12(11)19/h4-8H,9-10H2,1-3H3/b16-8-
InChIKeyFYBHVTIUYFWPBY-PXNMLYILSA-N
XLogP3.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidin-4-one
CID 7668353
ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353980
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
CID 7668371
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
2-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534625
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 55201059
(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41143646
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidin-3-amine
CID 65250028
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740466
7-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8aH-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 74526684

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 9353888) is (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is FYBHVTIUYFWPBY-PXNMLYILSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-18(2,3)13(23)8-16-22(15(24)10-26-16)9-14-20-17(21-25-14)11-6-4-5-7-12(11)19/h4-8H,9-10H2,1-3H3/b16-8-.
What are the key properties of (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 391.88 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 9353888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).