(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one

C16H21NO4S — CID 95763769

IUPAC(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
SMILESCC[C@@H](C)Oc1ccccc1/C=C/C(=O)N1CCCS1(=O)=O
InChIInChI=1S/C16H21NO4S/c1-3-13(2)21-15-8-5-4-7-14(15)9-10-16(18)17-11-6-12-22(17,19)20/h4-5,7-10,13H,3,6,11-12H2,1-2H3/b10-9+/t13-/m1/s1
InChIKeyXQOVEVFJSOCNJG-WTNCMQEWSA-N
MW323.41 g/mol
LogP2.44
Rot. Bonds5

About (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one

(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one (PubChem CID 95763769) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
PubChem CID95763769
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
SMILESCC[C@@H](C)Oc1ccccc1/C=C/C(=O)N1CCCS1(=O)=O
InChIInChI=1S/C16H21NO4S/c1-3-13(2)21-15-8-5-4-7-14(15)9-10-16(18)17-11-6-12-22(17,19)20/h4-5,7-10,13H,3,6,11-12H2,1-2H3/b10-9+/t13-/m1/s1
InChIKeyXQOVEVFJSOCNJG-WTNCMQEWSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
1-[2-(2-ethenylphenoxy)propyl]pyrrolidine
CID 123514268
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one (CID 95763769) is (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one is CC[C@@H](C)Oc1ccccc1/C=C/C(=O)N1CCCS1(=O)=O.
What is the InChIKey of (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one?
The InChIKey is XQOVEVFJSOCNJG-WTNCMQEWSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-13(2)21-15-8-5-4-7-14(15)9-10-16(18)17-11-6-12-22(17,19)20/h4-5,7-10,13H,3,6,11-12H2,1-2H3/b10-9+/t13-/m1/s1.
What are the key properties of (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one?
(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one has a molecular weight of 323.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 95763769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).