(5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24INO4S2 — CID 126096660

About (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126096660) has the molecular formula C27H24INO4S2 and a molecular weight of 617.53 g/mol. Its IUPAC name is (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126096660
• Molecular Formula: C27H24INO4S2
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.02
• IUPAC Name: (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H24INO4S2/c1-31-23-13-17(14-24-26(30)29(27(34)35-24)15-20-9-5-11-32-20)12-22(28)25(23)33-16-19-8-4-7-18-6-2-3-10-21(18)19/h2-4,6-8,10,12-14,20H,5,9,11,15-16H2,1H3/b24-14-/t20-/m0/s1
• InChIKey: OSDYMTKJFZOZJK-CFKHXJFWSA-N
• XLogP: 6.41
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126096660) is (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OSDYMTKJFZOZJK-CFKHXJFWSA-N. The full InChI is InChI=1S/C27H24INO4S2/c1-31-23-13-17(14-24-26(30)29(27(34)35-24)15-20-9-5-11-32-20)12-22(28)25(23)33-16-19-8-4-7-18-6-2-3-10-21(18)19/h2-4,6-8,10,12-14,20H,5,9,11,15-16H2,1H3/b24-14-/t20-/m0/s1.

What are the key properties of (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 617.53 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126096660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).