3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid

C14H17NO4S — CID 79589328

IUPAC3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CN(Cc2ccc(C=CC(=O)O)cc2)S(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-11-8-15(20(18,19)10-11)9-13-4-2-12(3-5-13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)
InChIKeyBBEQBJGFNXZMCB-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.57
Rot. Bonds4

About 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 79589328) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID79589328
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CN(Cc2ccc(C=CC(=O)O)cc2)S(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-11-8-15(20(18,19)10-11)9-13-4-2-12(3-5-13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)
InChIKeyBBEQBJGFNXZMCB-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
CID 79580172
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[3-[1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]phenyl]prop-2-enoic acid
CID 79557559
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980915
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid (CID 79589328) is 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid is CC1CN(Cc2ccc(C=CC(=O)O)cc2)S(=O)(=O)C1.
What is the InChIKey of 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is BBEQBJGFNXZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-8-15(20(18,19)10-11)9-13-4-2-12(3-5-13)6-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79589328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).