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

C17H10ClFN2O2S2 — CID 19200311

IUPAC3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccccc2F)SC1=S)c1cccc(Cl)c1
InChIInChI=1S/C17H10ClFN2O2S2/c18-12-6-3-5-11(8-12)15(22)20-21-16(23)14(25-17(21)24)9-10-4-1-2-7-13(10)19/h1-9H,(H,20,22)/b14-9+
InChIKeyFXJWRWWPHLXJMF-NTEUORMPSA-N
MW392.86 g/mol
LogP4.03
Rot. Bonds3

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

3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200311) has the molecular formula C17H10ClFN2O2S2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19200311
Molecular FormulaC17H10ClFN2O2S2
Molecular Weight392.86 g/mol
Exact Mass391.99
IUPAC Name3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C\c2ccccc2F)SC1=S)c1cccc(Cl)c1
InChIInChI=1S/C17H10ClFN2O2S2/c18-12-6-3-5-11(8-12)15(22)20-21-16(23)14(25-17(21)24)9-10-4-1-2-7-13(10)19/h1-9H,(H,20,22)/b14-9+
InChIKeyFXJWRWWPHLXJMF-NTEUORMPSA-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-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19200304
3-chloro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388450
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 4737506
N-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 27432021
3-chloro-N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3799466
4-bromo-N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1369027
3-chloro-N-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200442
6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410955
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029
N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1397774
4-chloro-N-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200495
4-chloro-N-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200311) is 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2ccccc2F)SC1=S)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FXJWRWWPHLXJMF-NTEUORMPSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S2/c18-12-6-3-5-11(8-12)15(22)20-21-16(23)14(25-17(21)24)9-10-4-1-2-7-13(10)19/h1-9H,(H,20,22)/b14-9+.
What are the key properties of 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-chloro-N-[(5E)-5-[(2-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 3-chloro-N-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).