N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide

C23H19FN4O3S2 — CID 55765112

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C23H19FN4O3S2/c1-32-22-26-10-11-27(22)18-4-2-3-16(14-18)20(29)25-9-12-28-21(30)19(33-23(28)31)13-15-5-7-17(24)8-6-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,25,29)/b19-13-
InChIKeyBBVCMOJCKIMFSJ-UYRXBGFRSA-N
MW482.56 g/mol
LogP4.20
Rot. Bonds7

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide (PubChem CID 55765112) has the molecular formula C23H19FN4O3S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
PubChem CID55765112
Molecular FormulaC23H19FN4O3S2
Molecular Weight482.56 g/mol
Exact Mass482.09
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
SMILESCSc1nccn1-c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C23H19FN4O3S2/c1-32-22-26-10-11-27(22)18-4-2-3-16(14-18)20(29)25-9-12-28-21(30)19(33-23(28)31)13-15-5-7-17(24)8-6-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,25,29)/b19-13-
InChIKeyBBVCMOJCKIMFSJ-UYRXBGFRSA-N
XLogP4.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.20
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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Related Compounds

3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3923975
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 4812379
ethyl N-[3-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]carbamate
CID 26693004
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4208369
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide (CID 55765112) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide is CSc1nccn1-c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
The InChIKey is BBVCMOJCKIMFSJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H19FN4O3S2/c1-32-22-26-10-11-27(22)18-4-2-3-16(14-18)20(29)25-9-12-28-21(30)19(33-23(28)31)13-15-5-7-17(24)8-6-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,25,29)/b19-13-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide has a molecular weight of 482.56 g/mol, XLogP of 4.20, 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-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide is sourced from PubChem (CID 55765112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).