(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22ClNO2S2 — CID 89485096

IUPAC(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H22ClNO2S2/c25-18-3-1-15(2-4-18)20-6-5-19(28-20)12-21-23(27)26(24(29)30-21)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2/b21-12-
InChIKeyOZIWHWJJMGMUQD-MTJSOVHGSA-N
MW456.03 g/mol
LogP6.63
Rot. Bonds3

About (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485096) has the molecular formula C24H22ClNO2S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89485096
Molecular FormulaC24H22ClNO2S2
Molecular Weight456.03 g/mol
Exact Mass455.08
IUPAC Name(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H22ClNO2S2/c25-18-3-1-15(2-4-18)20-6-5-19(28-20)12-21-23(27)26(24(29)30-21)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2/b21-12-
InChIKeyOZIWHWJJMGMUQD-MTJSOVHGSA-N
XLogP6.63
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485096) is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OZIWHWJJMGMUQD-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H22ClNO2S2/c25-18-3-1-15(2-4-18)20-6-5-19(28-20)12-21-23(27)26(24(29)30-21)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2/b21-12-.
What are the key properties of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.03 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).