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

C21H19FN2O3S2 — CID 2080844

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H19FN2O3S2/c22-17-9-5-4-6-15(17)14-18-20(26)24(21(27)29-18)12-11-23-19(25)10-13-28-16-7-2-1-3-8-16/h1-9,14H,10-13H2,(H,23,25)/b18-14-
InChIKeyBDRDVGYYZDLMGZ-JXAWBTAJSA-N
MW430.53 g/mol
LogP4.16
Rot. Bonds8

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

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide (PubChem CID 2080844) has the molecular formula C21H19FN2O3S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide
PubChem CID2080844
Molecular FormulaC21H19FN2O3S2
Molecular Weight430.53 g/mol
Exact Mass430.08
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C21H19FN2O3S2/c22-17-9-5-4-6-15(17)14-18-20(26)24(21(27)29-18)12-11-23-19(25)10-13-28-16-7-2-1-3-8-16/h1-9,14H,10-13H2,(H,23,25)/b18-14-
InChIKeyBDRDVGYYZDLMGZ-JXAWBTAJSA-N
XLogP4.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide (CID 2080844) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is BDRDVGYYZDLMGZ-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H19FN2O3S2/c22-17-9-5-4-6-15(17)14-18-20(26)24(21(27)29-18)12-11-23-19(25)10-13-28-16-7-2-1-3-8-16/h1-9,14H,10-13H2,(H,23,25)/b18-14-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 430.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2080844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).