4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide

C20H19N3O2S2 — CID 1345238

IUPAC4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIInChI=1S/C20H19N3O2S2/c1-14-7-9-15(10-8-14)13-16-19(25)23(20(26)27-16)12-4-6-18(24)22-17-5-2-3-11-21-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,24)/b16-13-
InChIKeyCMRCYZLRSDSGMN-SSZFMOIBSA-N
MW397.53 g/mol
LogP4.01
Rot. Bonds6

About 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide

4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (PubChem CID 1345238) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
PubChem CID1345238
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIInChI=1S/C20H19N3O2S2/c1-14-7-9-15(10-8-14)13-16-19(25)23(20(26)27-16)12-4-6-18(24)22-17-5-2-3-11-21-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,24)/b16-13-
InChIKeyCMRCYZLRSDSGMN-SSZFMOIBSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Protein kinase inhibitors 1
CID 132274054
1-[(4-methylphenyl)methyl]-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 24686893
1-[(4-methylphenyl)methyl]-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 24980408
4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(pyridin-2-yl)butanamide
CID 1416037
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CID 122243059
1-(4-methylphenyl)-5-oxo-N-2-pyridinyl-3-pyrrolidinecarboxamide
CID 2883423
4-methyl-N-(pyridin-2-yl)benzamide
CID 327120
Furan thiazolidinediones, A64
CID 50944073
NEP inhibitor, 6r
CID 57340118
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-butyramide
CID 649072
3-[4-oxo-5-(3-phenyl-2-propen-1-ylidene)-2-thioxo-1,3-thiazolidin-3-yl]-N-2-pyridinylpropanamide
CID 1321526
Methyl 4-({4-oxo-3-[4-oxo-4-(2-pyridinylamino)butyl]-2-thioxo-1,3-thiazolidin-5-ylidene}methyl)benzoate
CID 1332352

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The IUPAC name of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (CID 1345238) is 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The canonical SMILES for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The InChIKey is CMRCYZLRSDSGMN-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-14-7-9-15(10-8-14)13-16-19(25)23(20(26)27-16)12-4-6-18(24)22-17-5-2-3-11-21-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,24)/b16-13-.
What are the key properties of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide has a molecular weight of 397.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 1345238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).