(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15Cl2NO3S2 — CID 126088993

About (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126088993) has the molecular formula C18H15Cl2NO3S2 and a molecular weight of 428.36 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126088993
• Molecular Formula: C18H15Cl2NO3S2
• Molecular Weight: 428.36 g/mol
• Exact Mass: 426.99
• IUPAC Name: (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Cl
• InChI: InChI=1S/C18H15Cl2NO3S2/c1-2-5-24-16-13(19)7-11(8-14(16)20)9-15-17(22)21(18(25)26-15)10-12-4-3-6-23-12/h1,7-9,12H,3-6,10H2/b15-9-/t12-/m0/s1
• InChIKey: QKTYTZCSALTJGS-ZENNRRHLSA-N
• XLogP: 4.39
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.36
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126088993) is (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Cl.

What is the InChIKey of (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QKTYTZCSALTJGS-ZENNRRHLSA-N. The full InChI is InChI=1S/C18H15Cl2NO3S2/c1-2-5-24-16-13(19)7-11(8-14(16)20)9-15-17(22)21(18(25)26-15)10-12-4-3-6-23-12/h1,7-9,12H,3-6,10H2/b15-9-/t12-/m0/s1.

What are the key properties of (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 428.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126088993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).