N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C18H12Cl2N2O2S2 — CID 1359029

IUPACN-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1
InChIInChI=1S/C18H12Cl2N2O2S2/c1-10-2-4-11(5-3-10)16(23)21-22-17(24)15(26-18(22)25)8-12-6-7-13(19)9-14(12)20/h2-9H,1H3,(H,21,23)
InChIKeyGVPMHKAPQWOMFQ-UHFFFAOYSA-N
MW423.35 g/mol
LogP4.85
Rot. Bonds3

About N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 1359029) has the molecular formula C18H12Cl2N2O2S2 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
PubChem CID1359029
Molecular FormulaC18H12Cl2N2O2S2
Molecular Weight423.35 g/mol
Exact Mass421.97
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1
InChIInChI=1S/C18H12Cl2N2O2S2/c1-10-2-4-11(5-3-10)16(23)21-22-17(24)15(26-18(22)25)8-12-6-7-13(19)9-14(12)20/h2-9H,1H3,(H,21,23)
InChIKeyGVPMHKAPQWOMFQ-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.85
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

5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132384
4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 3795078
4-chloro-N-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126334692
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1369027
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 4515033
N-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200887
N-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200902
4-chloro-N-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200495
3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200311
N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 1359029) is N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The InChIKey is GVPMHKAPQWOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2S2/c1-10-2-4-11(5-3-10)16(23)21-22-17(24)15(26-18(22)25)8-12-6-7-13(19)9-14(12)20/h2-9H,1H3,(H,21,23).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 423.35 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 1359029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).