N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide

C19H18N2O3S2 — CID 91141155

IUPACN-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
SMILESCC(=O)NCCCN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C19H18N2O3S2/c1-13(22)20-10-5-11-21-18(23)17(26-19(21)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)
InChIKeyBNSCZXJCMUSYII-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.67
Rot. Bonds6

About N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide

N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide (PubChem CID 91141155) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
PubChem CID91141155
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC NameN-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
SMILESCC(=O)NCCCN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C19H18N2O3S2/c1-13(22)20-10-5-11-21-18(23)17(26-19(21)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)
InChIKeyBNSCZXJCMUSYII-UHFFFAOYSA-N
XLogP3.67
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
CID 87482635
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18808189
N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide
CID 176596901
6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644238
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
N-(2-aminoethyl)acetamide;(5Z)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91171756
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide (CID 91141155) is N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide is CC(=O)NCCCN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)SC1=S.
What is the InChIKey of N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide?
The InChIKey is BNSCZXJCMUSYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-13(22)20-10-5-11-21-18(23)17(26-19(21)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22).
What are the key properties of N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide?
N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide is sourced from PubChem (CID 91141155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).