3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C21H18ClFN2O5S2 — CID 2459075

IUPAC3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H18ClFN2O5S2/c22-15-5-7-16(8-6-15)32(29,30)12-9-19(26)24-10-11-25-20(27)18(31-21(25)28)13-14-3-1-2-4-17(14)23/h1-8,13H,9-12H2,(H,24,26)/b18-13-
InChIKeyHMWJHPRAOJYEPC-AQTBWJFISA-N
MW496.97 g/mol
LogP3.50
Rot. Bonds8

About 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 2459075) has the molecular formula C21H18ClFN2O5S2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID2459075
Molecular FormulaC21H18ClFN2O5S2
Molecular Weight496.97 g/mol
Exact Mass496.03
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H18ClFN2O5S2/c22-15-5-7-16(8-6-15)32(29,30)12-9-19(26)24-10-11-25-20(27)18(31-21(25)28)13-14-3-1-2-4-17(14)23/h1-8,13H,9-12H2,(H,24,26)/b18-13-
InChIKeyHMWJHPRAOJYEPC-AQTBWJFISA-N
XLogP3.50
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 2459075) is 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is HMWJHPRAOJYEPC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18ClFN2O5S2/c22-15-5-7-16(8-6-15)32(29,30)12-9-19(26)24-10-11-25-20(27)18(31-21(25)28)13-14-3-1-2-4-17(14)23/h1-8,13H,9-12H2,(H,24,26)/b18-13-.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 496.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 2459075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).