N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H23FN2O4S — CID 126220368

IUPACN-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C23H23FN2O4S/c1-2-3-11-25-21(27)14-26-22(28)20(31-23(26)29)13-16-7-9-19(10-8-16)30-15-17-5-4-6-18(24)12-17/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,25,27)/b20-13-
InChIKeyWBLWSDKZGXELNV-MOSHPQCFSA-N
MW442.51 g/mol
LogP4.36
Rot. Bonds9

About N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126220368) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126220368
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC NameN-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C23H23FN2O4S/c1-2-3-11-25-21(27)14-26-22(28)20(31-23(26)29)13-16-7-9-19(10-8-16)30-15-17-5-4-6-18(24)12-17/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,25,27)/b20-13-
InChIKeyWBLWSDKZGXELNV-MOSHPQCFSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210
ethyl 2-[5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924949
2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126092021
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126107110
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376606
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126205607
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
N-(4-iodophenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336744
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126220368) is N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O.
What is the InChIKey of N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is WBLWSDKZGXELNV-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-2-3-11-25-21(27)14-26-22(28)20(31-23(26)29)13-16-7-9-19(10-8-16)30-15-17-5-4-6-18(24)12-17/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,25,27)/b20-13-.
What are the key properties of N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 442.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126220368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).