(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C37H42N4O8S4 — CID 6203694

IUPAC(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CCN(C(=O)CCN4C(=O)/C(=C\c5ccc(OC)c(OC)c5)SC4=S)CC3)C2=O)cc1OC
InChIInChI=1S/C37H42N4O8S4/c1-46-26-11-9-24(20-28(26)48-3)22-30-34(44)40(36(50)52-30)14-7-5-6-8-32(42)38-16-18-39(19-17-38)33(43)13-15-41-35(45)31(53-37(41)51)23-25-10-12-27(47-2)29(21-25)49-4/h9-12,20-23H,5-8,13-19H2,1-4H3/b30-22-,31-23+
InChIKeySEOXHKDYZNQAFW-KURJDURESA-N
MW799.03 g/mol
LogP5.44
Rot. Bonds15

About (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6203694) has the molecular formula C37H42N4O8S4 and a molecular weight of 799.03 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6203694
Molecular FormulaC37H42N4O8S4
Molecular Weight799.03 g/mol
Exact Mass798.19
IUPAC Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CCN(C(=O)CCN4C(=O)/C(=C\c5ccc(OC)c(OC)c5)SC4=S)CC3)C2=O)cc1OC
InChIInChI=1S/C37H42N4O8S4/c1-46-26-11-9-24(20-28(26)48-3)22-30-34(44)40(36(50)52-30)14-7-5-6-8-32(42)38-16-18-39(19-17-38)33(43)13-15-41-35(45)31(53-37(41)51)23-25-10-12-27(47-2)29(21-25)49-4/h9-12,20-23H,5-8,13-19H2,1-4H3/b30-22-,31-23+
InChIKeySEOXHKDYZNQAFW-KURJDURESA-N
XLogP5.44
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]hexanehydrazide
CID 6203699
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759241
N-(1-adamantyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203646
N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 34063889
N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide
CID 4759258
5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758247
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
CID 4759114
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759195
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378565

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6203694) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CCN(C(=O)CCN4C(=O)/C(=C\c5ccc(OC)c(OC)c5)SC4=S)CC3)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SEOXHKDYZNQAFW-KURJDURESA-N. The full InChI is InChI=1S/C37H42N4O8S4/c1-46-26-11-9-24(20-28(26)48-3)22-30-34(44)40(36(50)52-30)14-7-5-6-8-32(42)38-16-18-39(19-17-38)33(43)13-15-41-35(45)31(53-37(41)51)23-25-10-12-27(47-2)29(21-25)49-4/h9-12,20-23H,5-8,13-19H2,1-4H3/b30-22-,31-23+.
What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 799.03 g/mol, XLogP of 5.44, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[6-[4-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6203694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).