3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C15H13ClN2O3S — CID 121155174

IUPAC3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C15H13ClN2O3S/c16-11-4-1-10(2-5-11)3-6-13(19)17-7-12(8-17)18-14(20)9-22-15(18)21/h1-6,12H,7-9H2/b6-3+
InChIKeyBVYFRTYBDINCPU-ZZXKWVIFSA-N
MW336.80 g/mol
LogP2.26
Rot. Bonds3

About 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155174) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155174
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C15H13ClN2O3S/c16-11-4-1-10(2-5-11)3-6-13(19)17-7-12(8-17)18-14(20)9-22-15(18)21/h1-6,12H,7-9H2/b6-3+
InChIKeyBVYFRTYBDINCPU-ZZXKWVIFSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
3-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121156873
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
3-[(3S)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727854
3-[1-[2-(2-chlorophenyl)acetyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155047
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
3-[1-[3-(3-methylphenyl)propanoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155129

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155174) is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C(/C=C/c1ccc(Cl)cc1)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BVYFRTYBDINCPU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-11-4-1-10(2-5-11)3-6-13(19)17-7-12(8-17)18-14(20)9-22-15(18)21/h1-6,12H,7-9H2/b6-3+.
What are the key properties of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 336.80 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).