N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C18H14ClFN2O3S2 — CID 4033002

IUPACN-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3S2/c19-13-9-11(5-6-14(13)20)21-16(23)4-1-7-22-17(24)15(27-18(22)26)10-12-3-2-8-25-12/h2-3,5-6,8-10H,1,4,7H2,(H,21,23)
InChIKeyDQMQTMMBJXPHFV-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.69
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4033002) has the molecular formula C18H14ClFN2O3S2 and a molecular weight of 424.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID4033002
Molecular FormulaC18H14ClFN2O3S2
Molecular Weight424.91 g/mol
Exact Mass424.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O3S2/c19-13-9-11(5-6-14(13)20)21-16(23)4-1-7-22-17(24)15(27-18(22)26)10-12-3-2-8-25-12/h2-3,5-6,8-10H,1,4,7H2,(H,21,23)
InChIKeyDQMQTMMBJXPHFV-UHFFFAOYSA-N
XLogP4.69
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-fluorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 2886522
N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204202
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 6204306
4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 4759901
6-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 16630864
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
6-[(5E)-5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide
CID 6201535
6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide
CID 4756423
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
CID 6204303
4-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4117568
3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 16629856

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4033002) is N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is DQMQTMMBJXPHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S2/c19-13-9-11(5-6-14(13)20)21-16(23)4-1-7-22-17(24)15(27-18(22)26)10-12-3-2-8-25-12/h2-3,5-6,8-10H,1,4,7H2,(H,21,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 424.91 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).