N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide

C18H20N2O3S2 — CID 2635846

IUPACN-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCSc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-24-14-7-5-12(6-8-14)11-15-17(22)20(18(23)25-15)10-9-19-16(21)13-3-2-4-13/h5-8,11,13H,2-4,9-10H2,1H3,(H,19,21)/b15-11+
InChIKeyDEFYQAMMLYFZHC-RVDMUPIBSA-N
MW376.50 g/mol
LogP3.36
Rot. Bonds6

About N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide

N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 2635846) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID2635846
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCSc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O3S2/c1-24-14-7-5-12(6-8-14)11-15-17(22)20(18(23)25-15)10-9-19-16(21)13-3-2-4-13/h5-8,11,13H,2-4,9-10H2,1H3,(H,19,21)/b15-11+
InChIKeyDEFYQAMMLYFZHC-RVDMUPIBSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75345968
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
CID 55883057
tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46543626
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
(2S)-N-[2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 2124429
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2256984
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide (CID 2635846) is N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide is CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCC3)C2=O)cc1.
What is the InChIKey of N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is DEFYQAMMLYFZHC-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-24-14-7-5-12(6-8-14)11-15-17(22)20(18(23)25-15)10-9-19-16(21)13-3-2-4-13/h5-8,11,13H,2-4,9-10H2,1H3,(H,19,21)/b15-11+.
What are the key properties of N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 2635846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).