N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide

C17H10Cl2N2O2S2 — CID 6201025

IUPACN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N2O2S2/c18-11-6-7-12(13(19)9-11)15(22)20-21-16(23)14(25-17(21)24)8-10-4-2-1-3-5-10/h1-9H,(H,20,22)/b14-8-
InChIKeyOTUGNSRGZFGOPE-ZSOIEALJSA-N
MW409.32 g/mol
LogP4.54
Rot. Bonds3

About N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide (PubChem CID 6201025) has the molecular formula C17H10Cl2N2O2S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
PubChem CID6201025
Molecular FormulaC17H10Cl2N2O2S2
Molecular Weight409.32 g/mol
Exact Mass407.96
IUPAC NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl2N2O2S2/c18-11-6-7-12(13(19)9-11)15(22)20-21-16(23)14(25-17(21)24)8-10-4-2-1-3-5-10/h1-9H,(H,20,22)/b14-8-
InChIKeyOTUGNSRGZFGOPE-ZSOIEALJSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,4-dichloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3837640
2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207175
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732
3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418037
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3289732
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3722613
2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411314
methyl 4-[(Z)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 19176768
2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1386759
2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151621

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide (CID 6201025) is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide is O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide?
The InChIKey is OTUGNSRGZFGOPE-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2S2/c18-11-6-7-12(13(19)9-11)15(22)20-21-16(23)14(25-17(21)24)8-10-4-2-1-3-5-10/h1-9H,(H,20,22)/b14-8-.
What are the key properties of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide?
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide has a molecular weight of 409.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 6201025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).