3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide

C17H17ClN2O4S2 — CID 94545338

IUPAC3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@H]1O
InChIInChI=1S/C17H17ClN2O4S2/c18-11-3-1-10(2-4-11)7-14-16(23)20(17(24)26-14)6-5-15(22)19-12-8-25-9-13(12)21/h1-4,7,12-13,21H,5-6,8-9H2,(H,19,22)/b14-7-/t12-,13-/m1/s1
InChIKeyQPOKCRFDNCYMOW-HBMOZRESSA-N
MW412.92 g/mol
LogP2.36
Rot. Bonds5

About 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide

3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide (PubChem CID 94545338) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide
PubChem CID94545338
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide
SMILESO=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@H]1O
InChIInChI=1S/C17H17ClN2O4S2/c18-11-3-1-10(2-4-11)7-14-16(23)20(17(24)26-14)6-5-15(22)19-12-8-25-9-13(12)21/h1-4,7,12-13,21H,5-6,8-9H2,(H,19,22)/b14-7-/t12-,13-/m1/s1
InChIKeyQPOKCRFDNCYMOW-HBMOZRESSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
CID 94545387
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide
CID 94545324
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
N-(4-chlorophenyl)-4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanamide
CID 6295927
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 3274580
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 45369573
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55338156
N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 45369798
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyclopentylsulfonylpropanamide
CID 55755573
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide?
The IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide (CID 94545338) is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide is O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@H]1O.
What is the InChIKey of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide?
The InChIKey is QPOKCRFDNCYMOW-HBMOZRESSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c18-11-3-1-10(2-4-11)7-14-16(23)20(17(24)26-14)6-5-15(22)19-12-8-25-9-13(12)21/h1-4,7,12-13,21H,5-6,8-9H2,(H,19,22)/b14-7-/t12-,13-/m1/s1.
What are the key properties of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide?
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide has a molecular weight of 412.92 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide is sourced from PubChem (CID 94545338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).