N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

C23H21ClFN3O6S2 — CID 6216128

IUPACN-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H21ClFN3O6S2/c24-17-4-1-15(2-5-17)13-19-22(30)28(23(31)35-19)8-7-26-21(29)16-3-6-18(25)20(14-16)36(32,33)27-9-11-34-12-10-27/h1-6,13-14H,7-12H2,(H,26,29)/b19-13-
InChIKeyPQZUCIXTZWKEEW-UYRXBGFRSA-N
MW554.02 g/mol
LogP2.97
Rot. Bonds7

About N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 6216128) has the molecular formula C23H21ClFN3O6S2 and a molecular weight of 554.02 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID6216128
Molecular FormulaC23H21ClFN3O6S2
Molecular Weight554.02 g/mol
Exact Mass553.05
IUPAC NameN-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H21ClFN3O6S2/c24-17-4-1-15(2-5-17)13-19-22(30)28(23(31)35-19)8-7-26-21(29)16-3-6-18(25)20(14-16)36(32,33)27-9-11-34-12-10-27/h1-6,13-14H,7-12H2,(H,26,29)/b19-13-
InChIKeyPQZUCIXTZWKEEW-UYRXBGFRSA-N
XLogP2.97
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 6216128) is N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is PQZUCIXTZWKEEW-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21ClFN3O6S2/c24-17-4-1-15(2-5-17)13-19-22(30)28(23(31)35-19)8-7-26-21(29)16-3-6-18(25)20(14-16)36(32,33)27-9-11-34-12-10-27/h1-6,13-14H,7-12H2,(H,26,29)/b19-13-.
What are the key properties of N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 554.02 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 6216128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).