3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide

C20H15ClN2O4S2 — CID 3142984

IUPAC3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1Cl
InChIInChI=1S/C20H15ClN2O4S2/c21-13-3-1-2-4-14(13)22-18(24)7-8-23-19(25)17(29-20(23)28)10-12-5-6-15-16(9-12)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,24)
InChIKeyPLRPMSASYKDRMR-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.30
Rot. Bonds5

About 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide

3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide (PubChem CID 3142984) has the molecular formula C20H15ClN2O4S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
PubChem CID3142984
Molecular FormulaC20H15ClN2O4S2
Molecular Weight446.94 g/mol
Exact Mass446.02
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
SMILESO=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1Cl
InChIInChI=1S/C20H15ClN2O4S2/c21-13-3-1-2-4-14(13)22-18(24)7-8-23-19(25)17(29-20(23)28)10-12-5-6-15-16(9-12)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,24)
InChIKeyPLRPMSASYKDRMR-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.30
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

3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 1383503
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
CID 4759394
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
N'-[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4758664
N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92914078
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1370588
5-[3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54728083
5-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54684006
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 4758614

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide (CID 3142984) is 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide is O=C(CCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1Cl.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide?
The InChIKey is PLRPMSASYKDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S2/c21-13-3-1-2-4-14(13)22-18(24)7-8-23-19(25)17(29-20(23)28)10-12-5-6-15-16(9-12)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,24).
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide?
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide has a molecular weight of 446.94 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 3142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).