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

C22H21ClN2O3S2 — CID 6203983

IUPAC6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C22H21ClN2O3S2/c23-16-7-5-15(6-8-16)14-19-21(28)25(22(29)30-19)13-3-1-2-4-20(27)24-17-9-11-18(26)12-10-17/h5-12,14,26H,1-4,13H2,(H,24,27)/b19-14-
InChIKeyPJPZJTAWOOMHAT-RGEXLXHISA-N
MW461.01 g/mol
LogP5.45
Rot. Bonds8

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

6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide (PubChem CID 6203983) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide.

Molecular Properties

Compound Name6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide
PubChem CID6203983
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC Name6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(O)cc1
InChIInChI=1S/C22H21ClN2O3S2/c23-16-7-5-15(6-8-16)14-19-21(28)25(22(29)30-19)13-3-1-2-4-20(27)24-17-9-11-18(26)12-10-17/h5-12,14,26H,1-4,13H2,(H,24,27)/b19-14-
InChIKeyPJPZJTAWOOMHAT-RGEXLXHISA-N
XLogP5.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630302
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
CID 6204007
N-(4-hydroxyphenyl)-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630298
6-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 16630727
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203342
N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6204010
6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 4759573
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334
4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 16630301
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16629639
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide?
The IUPAC name of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide (CID 6203983) is 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide.
What is the SMILES notation for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide?
The canonical SMILES for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(O)cc1.
What is the InChIKey of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide?
The InChIKey is PJPZJTAWOOMHAT-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c23-16-7-5-15(6-8-16)14-19-21(28)25(22(29)30-19)13-3-1-2-4-20(27)24-17-9-11-18(26)12-10-17/h5-12,14,26H,1-4,13H2,(H,24,27)/b19-14-.
What are the key properties of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide?
6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide has a molecular weight of 461.01 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)hexanamide is sourced from PubChem (CID 6203983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).