3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

C18H18FN3O2S3 — CID 17033669

IUPAC3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCCC1SC(=S)N(CCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1=O
InChIInChI=1S/C18H18FN3O2S3/c1-2-14-16(24)22(18(25)27-14)8-7-15(23)21-17-20-10-13(26-17)9-11-3-5-12(19)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,20,21,23)
InChIKeyPDTOAWACSKXYEX-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.84
Rot. Bonds7

About 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide

3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 17033669) has the molecular formula C18H18FN3O2S3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID17033669
Molecular FormulaC18H18FN3O2S3
Molecular Weight423.56 g/mol
Exact Mass423.05
IUPAC Name3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCCC1SC(=S)N(CCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1=O
InChIInChI=1S/C18H18FN3O2S3/c1-2-14-16(24)22(18(25)27-14)8-7-15(23)21-17-20-10-13(26-17)9-11-3-5-12(19)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,20,21,23)
InChIKeyPDTOAWACSKXYEX-UHFFFAOYSA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17033923
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 8857761
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17034994
N-(5-benzyl-1,3-thiazol-2-yl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033490
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55510401
4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17033829
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
CID 8916094
N-(5-benzyl-1,3-thiazol-2-yl)-3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6202168
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 17033669) is 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is CCC1SC(=S)N(CCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1=O.
What is the InChIKey of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is PDTOAWACSKXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S3/c1-2-14-16(24)22(18(25)27-14)8-7-15(23)21-17-20-10-13(26-17)9-11-3-5-12(19)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,20,21,23).
What are the key properties of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 17033669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).