2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C17H10ClFN2O2S2 — CID 1382675

IUPAC2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)c1ccccc1Cl
InChIInChI=1S/C17H10ClFN2O2S2/c18-13-4-2-1-3-12(13)15(22)20-21-16(23)14(25-17(21)24)9-10-5-7-11(19)8-6-10/h1-9H,(H,20,22)
InChIKeyHWDKXTRFTWRQIG-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.03
Rot. Bonds3

About 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1382675) has the molecular formula C17H10ClFN2O2S2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID1382675
Molecular FormulaC17H10ClFN2O2S2
Molecular Weight392.86 g/mol
Exact Mass391.99
IUPAC Name2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)c1ccccc1Cl
InChIInChI=1S/C17H10ClFN2O2S2/c18-13-4-2-1-3-12(13)15(22)20-21-16(23)14(25-17(21)24)9-10-5-7-11(19)8-6-10/h1-9H,(H,20,22)
InChIKeyHWDKXTRFTWRQIG-UHFFFAOYSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.03
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
methyl 4-[(Z)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 19176768
2-[4-[(E)-[3-[(2-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411314
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025
2-chloro-N-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2788504
N-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1367272
N-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 2249516
2-chloro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2015170
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
2-chloro-N-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200151
2-chloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240195

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1382675) is 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is HWDKXTRFTWRQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S2/c18-13-4-2-1-3-12(13)15(22)20-21-16(23)14(25-17(21)24)9-10-5-7-11(19)8-6-10/h1-9H,(H,20,22).
What are the key properties of 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 392.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1382675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).