N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

C17H17FN2O5S2 — CID 51664515

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,8-9,13H,4-7,10H2,(H,19,21)/b14-9+/t13-/m1/s1
InChIKeyTWLRQTBMEIXHKR-OZYJXZHSSA-N
MW412.46 g/mol
LogP1.56
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 51664515) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID51664515
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,8-9,13H,4-7,10H2,(H,19,21)/b14-9+/t13-/m1/s1
InChIKeyTWLRQTBMEIXHKR-OZYJXZHSSA-N
XLogP1.56
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.56
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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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4901456
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 41067642
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41067744
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6237415
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 41029346
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227123
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 35583703
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-(1,1-dioxothiolan-3-yl)-2-[5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4896583
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 92946682
1-[2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 4895188
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213301

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 51664515) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is TWLRQTBMEIXHKR-OZYJXZHSSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c18-12-3-1-2-11(8-12)9-14-16(22)20(17(23)26-14)6-4-15(21)19-13-5-7-27(24,25)10-13/h1-3,8-9,13H,4-7,10H2,(H,19,21)/b14-9+/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 412.46 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 51664515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).