2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide

C18H13Cl2N3O2S2 — CID 53257036

IUPAC2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NCc1ccncc1
InChIInChI=1S/C18H13Cl2N3O2S2/c19-13-2-1-3-14(20)12(13)8-15-17(25)23(18(26)27-15)10-16(24)22-9-11-4-6-21-7-5-11/h1-8H,9-10H2,(H,22,24)/b15-8-
InChIKeyWVXXCPNOEQQFHN-NVNXTCNLSA-N
MW438.36 g/mol
LogP3.91
Rot. Bonds5

About 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 53257036) has the molecular formula C18H13Cl2N3O2S2 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID53257036
Molecular FormulaC18H13Cl2N3O2S2
Molecular Weight438.36 g/mol
Exact Mass436.98
IUPAC Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NCc1ccncc1
InChIInChI=1S/C18H13Cl2N3O2S2/c19-13-2-1-3-14(20)12(13)8-15-17(25)23(18(26)27-15)10-16(24)22-9-11-4-6-21-7-5-11/h1-8H,9-10H2,(H,22,24)/b15-8-
InChIKeyWVXXCPNOEQQFHN-NVNXTCNLSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.91
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

2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
CID 53346528
N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 53384726
2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629347
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629533
2-methylpropyl 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182395
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629525
methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 4161491
N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-4-carbohydrazide
CID 7658332
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46924269

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 53257036) is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NCc1ccncc1.
What is the InChIKey of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is WVXXCPNOEQQFHN-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S2/c19-13-2-1-3-14(20)12(13)8-15-17(25)23(18(26)27-15)10-16(24)22-9-11-4-6-21-7-5-11/h1-8H,9-10H2,(H,22,24)/b15-8-.
What are the key properties of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 438.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 53257036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).