3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15Cl2NO2S2 — CID 4515318

IUPAC3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C18H15Cl2NO2S2/c1-18(2,3)21-16(22)14(25-17(21)24)9-10-7-8-13(23-10)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3
InChIKeyCXTFWZWOPZIEIN-UHFFFAOYSA-N
MW412.36 g/mol
LogP6.25
Rot. Bonds2

About 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515318) has the molecular formula C18H15Cl2NO2S2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515318
Molecular FormulaC18H15Cl2NO2S2
Molecular Weight412.36 g/mol
Exact Mass410.99
IUPAC Name3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C18H15Cl2NO2S2/c1-18(2,3)21-16(22)14(25-17(21)24)9-10-7-8-13(23-10)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3
InChIKeyCXTFWZWOPZIEIN-UHFFFAOYSA-N
XLogP6.25
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3444503
2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 5171299
(5E)-3-(4-butylphenyl)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6137031
(5E)-3-tert-butyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136460
(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260104
(2R)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260106
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1236053
(2E,5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845811
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
(5Z)-3-(4-chlorophenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650484
butyl 4-[5-[(E)-(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 50873659
3-tert-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515021

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515318) is 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S.
What is the InChIKey of 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CXTFWZWOPZIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2S2/c1-18(2,3)21-16(22)14(25-17(21)24)9-10-7-8-13(23-10)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 412.36 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).