5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one

C19H23N3O3S2 — CID 1382702

IUPAC5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=S)cc1
InChIInChI=1S/C19H23N3O3S2/c1-20-9-11-21(12-10-20)17(23)7-8-22-18(26)16(27-19(22)24)13-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyAGDLGOMDBGMKPO-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.70
Rot. Bonds5

About 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one

5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 1382702) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID1382702
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=S)cc1
InChIInChI=1S/C19H23N3O3S2/c1-20-9-11-21(12-10-20)17(23)7-8-22-18(26)16(27-19(22)24)13-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyAGDLGOMDBGMKPO-UHFFFAOYSA-N
XLogP2.70
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 1382718
4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4999542
1-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 6227250
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
CID 4759114
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1242830
1-[3-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylic acid
CID 4975056
methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2912133
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2275661
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 1382702) is 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one is COc1ccc(C=C2SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=S)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is AGDLGOMDBGMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-20-9-11-21(12-10-20)17(23)7-8-22-18(26)16(27-19(22)24)13-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one?
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 405.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 1382702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).