(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C23H19NO4S — CID 158521584

IUPAC(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C23H19NO4S/c1-3-12-28-20-10-8-18(9-11-20)14-21-22(26)24(23(27)29-21)15-19(25)13-17-6-4-16(2)5-7-17/h1,4-11,14H,12-13,15H2,2H3/b21-14-
InChIKeyNUMRGEAAQNKEBL-STZFKDTASA-N
MW405.48 g/mol
LogP3.86
Rot. Bonds7

About (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 158521584) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID158521584
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C23H19NO4S/c1-3-12-28-20-10-8-18(9-11-20)14-21-22(26)24(23(27)29-21)15-19(25)13-17-6-4-16(2)5-7-17/h1,4-11,14H,12-13,15H2,2H3/b21-14-
InChIKeyNUMRGEAAQNKEBL-STZFKDTASA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 164625756
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2175533
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904349
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126227607
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 158521584) is (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NUMRGEAAQNKEBL-STZFKDTASA-N. The full InChI is InChI=1S/C23H19NO4S/c1-3-12-28-20-10-8-18(9-11-20)14-21-22(26)24(23(27)29-21)15-19(25)13-17-6-4-16(2)5-7-17/h1,4-11,14H,12-13,15H2,2H3/b21-14-.
What are the key properties of (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158521584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).