2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C19H15NO5S — CID 75062328

IUPAC2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C19H15NO5S/c21-17(22)11-20-18(23)16(26-19(20)24)10-13-6-8-15(9-7-13)25-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)
InChIKeyYOQOMGTTZMNVAP-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.39
Rot. Bonds6

About 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 75062328) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID75062328
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C19H15NO5S/c21-17(22)11-20-18(23)16(26-19(20)24)10-13-6-8-15(9-7-13)25-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)
InChIKeyYOQOMGTTZMNVAP-UHFFFAOYSA-N
XLogP3.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
(5E)-3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154589
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665536
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126164352
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 75062328) is 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YOQOMGTTZMNVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5S/c21-17(22)11-20-18(23)16(26-19(20)24)10-13-6-8-15(9-7-13)25-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22).
What are the key properties of 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 369.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 75062328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).