1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea

C15H17N3O3S — CID 108905609

IUPAC1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
SMILESCc1cccc(/C=C/NC(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C15H17N3O3S/c1-11-3-2-4-12(9-11)5-6-16-14(20)17-7-8-18-13(19)10-22-15(18)21/h2-6,9H,7-8,10H2,1H3,(H2,16,17,20)/b6-5+
InChIKeyAIYYHTPDSPWTNB-AATRIKPKSA-N
MW319.39 g/mol
LogP1.96
Rot. Bonds5

About 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea

1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea (PubChem CID 108905609) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
PubChem CID108905609
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
SMILESCc1cccc(/C=C/NC(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C15H17N3O3S/c1-11-3-2-4-12(9-11)5-6-16-14(20)17-7-8-18-13(19)10-22-15(18)21/h2-6,9H,7-8,10H2,1H3,(H2,16,17,20)/b6-5+
InChIKeyAIYYHTPDSPWTNB-AATRIKPKSA-N
XLogP1.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882664
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108908585
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
1-[(E)-2-(3-methylphenyl)ethenyl]-3-prop-2-enylurea
CID 108905502
1-[3-(2,6-dimethylphenoxy)propyl]-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108881837
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(oxan-4-ylidenemethyl)urea
CID 108913360
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905352
4-methyl-N-[(E)-2-(3-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108905426
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905537
3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2844272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The IUPAC name of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea (CID 108905609) is 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea.
What is the SMILES notation for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The canonical SMILES for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea is Cc1cccc(/C=C/NC(=O)NCCN2C(=O)CSC2=O)c1.
What is the InChIKey of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
The InChIKey is AIYYHTPDSPWTNB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11-3-2-4-12(9-11)5-6-16-14(20)17-7-8-18-13(19)10-22-15(18)21/h2-6,9H,7-8,10H2,1H3,(H2,16,17,20)/b6-5+.
What are the key properties of 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea?
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea has a molecular weight of 319.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea is sourced from PubChem (CID 108905609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).