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

C17H17ClN2O3S3 — CID 94545387

IUPAC3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C17H17ClN2O3S3/c18-11-3-1-2-10(6-11)7-14-16(23)20(17(24)26-14)5-4-15(22)19-12-8-25-9-13(12)21/h1-3,6-7,12-13,21H,4-5,8-9H2,(H,19,22)/b14-7-/t12-,13+/m1/s1
InChIKeyLPTHVJWTDZMISO-PTRWATSXSA-N
MW428.99 g/mol
LogP2.52
Rot. Bonds5

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

3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide (PubChem CID 94545387) has the molecular formula C17H17ClN2O3S3 and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
PubChem CID94545387
Molecular FormulaC17H17ClN2O3S3
Molecular Weight428.99 g/mol
Exact Mass428.01
IUPAC Name3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C17H17ClN2O3S3/c18-11-3-1-2-10(6-11)7-14-16(23)20(17(24)26-14)5-4-15(22)19-12-8-25-9-13(12)21/h1-3,6-7,12-13,21H,4-5,8-9H2,(H,19,22)/b14-7-/t12-,13+/m1/s1
InChIKeyLPTHVJWTDZMISO-PTRWATSXSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]propanamide
CID 94545338
3-[(5E)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51664264
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
CID 51825077
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 4755735
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 6201151
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 41417601
N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 45369798
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6237286
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide
CID 94545379
N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204202

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide?
The IUPAC name of 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) is 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide?
The canonical SMILES for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@@H]1O.
What is the InChIKey of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide?
The InChIKey is LPTHVJWTDZMISO-PTRWATSXSA-N. The full InChI is InChI=1S/C17H17ClN2O3S3/c18-11-3-1-2-10(6-11)7-14-16(23)20(17(24)26-14)5-4-15(22)19-12-8-25-9-13(12)21/h1-3,6-7,12-13,21H,4-5,8-9H2,(H,19,22)/b14-7-/t12-,13+/m1/s1.
What are the key properties of 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide?
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide has a molecular weight of 428.99 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide is sourced from PubChem (CID 94545387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).