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

C16H14ClN3O2S3 — CID 1344686

IUPAC3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1=NCCS1
InChIInChI=1S/C16H14ClN3O2S3/c17-11-4-2-1-3-10(11)9-12-14(22)20(16(23)25-12)7-5-13(21)19-15-18-6-8-24-15/h1-4,9H,5-8H2,(H,18,19,21)/b12-9-
InChIKeyCEFANVPCRKHAFV-XFXZXTDPSA-N
MW411.96 g/mol
LogP3.15
Rot. Bonds4

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

3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (PubChem CID 1344686) has the molecular formula C16H14ClN3O2S3 and a molecular weight of 411.96 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
PubChem CID1344686
Molecular FormulaC16H14ClN3O2S3
Molecular Weight411.96 g/mol
Exact Mass410.99
IUPAC Name3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1=NCCS1
InChIInChI=1S/C16H14ClN3O2S3/c17-11-4-2-1-3-10(11)9-12-14(22)20(16(23)25-12)7-5-13(21)19-15-18-6-8-24-15/h1-4,9H,5-8H2,(H,18,19,21)/b12-9-
InChIKeyCEFANVPCRKHAFV-XFXZXTDPSA-N
XLogP3.15
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757272
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886502
N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1346348
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 2892497
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 4760153
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1345259
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1345349
3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1345350
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531653
3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 3721059
3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 2309165

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (CID 1344686) is 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1=NCCS1.
What is the InChIKey of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?
The InChIKey is CEFANVPCRKHAFV-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H14ClN3O2S3/c17-11-4-2-1-3-10(11)9-12-14(22)20(16(23)25-12)7-5-13(21)19-15-18-6-8-24-15/h1-4,9H,5-8H2,(H,18,19,21)/b12-9-.
What are the key properties of 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?
3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide has a molecular weight of 411.96 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 1344686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).