(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H25NO2S2 — CID 40605577

About (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40605577) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40605577
• Molecular Formula: C21H25NO2S2
• Molecular Weight: 387.57 g/mol
• Exact Mass: 387.13
• IUPAC Name: (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCC[C@H](CC)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S
• InChI: InChI=1S/C21H25NO2S2/c1-3-5-8-15(4-2)13-22-20(23)19(26-21(22)25)12-16-11-17-9-6-7-10-18(17)24-14-16/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3/b19-12-/t15-/m0/s1
• InChIKey: KDJVYWXZKDHXNL-CCRNYGKSSA-N
• XLogP: 5.42
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40605577) is (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC[C@H](CC)CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S.

What is the InChIKey of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KDJVYWXZKDHXNL-CCRNYGKSSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-3-5-8-15(4-2)13-22-20(23)19(26-21(22)25)12-16-11-17-9-6-7-10-18(17)24-14-16/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3/b19-12-/t15-/m0/s1.

What are the key properties of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40605577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).