N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C24H25ClN2O4S2 — CID 6203596

IUPACN-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C24H25ClN2O4S2/c1-30-19-11-10-16(13-20(19)31-2)14-21-23(29)27(24(32)33-21)12-5-3-4-9-22(28)26-18-8-6-7-17(25)15-18/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,26,28)/b21-14-
InChIKeyRWSHNLOWROTAIP-STZFKDTASA-N
MW505.06 g/mol
LogP5.76
Rot. Bonds10

About N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6203596) has the molecular formula C24H25ClN2O4S2 and a molecular weight of 505.06 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
PubChem CID6203596
Molecular FormulaC24H25ClN2O4S2
Molecular Weight505.06 g/mol
Exact Mass504.09
IUPAC NameN-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C24H25ClN2O4S2/c1-30-19-11-10-16(13-20(19)31-2)14-21-23(29)27(24(32)33-21)12-5-3-4-9-22(28)26-18-8-6-7-17(25)15-18/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,26,28)/b21-14-
InChIKeyRWSHNLOWROTAIP-STZFKDTASA-N
XLogP5.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The IUPAC name of N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6203596) is N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.
What is the SMILES notation for N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The canonical SMILES for N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The InChIKey is RWSHNLOWROTAIP-STZFKDTASA-N. The full InChI is InChI=1S/C24H25ClN2O4S2/c1-30-19-11-10-16(13-20(19)31-2)14-21-23(29)27(24(32)33-21)12-5-3-4-9-22(28)26-18-8-6-7-17(25)15-18/h6-8,10-11,13-15H,3-5,9,12H2,1-2H3,(H,26,28)/b21-14-.
What are the key properties of N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 505.06 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6203596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).