propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C19H20N2O3S2 — CID 73462808

About propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 73462808) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• PubChem CID: 73462808
• Molecular Formula: C19H20N2O3S2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.09
• IUPAC Name: propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• SMILES: CCN1C(=O)C(=Cc2cn(CC(=O)OC(C)C)c3ccccc23)SC1=S
• InChI: InChI=1S/C19H20N2O3S2/c1-4-21-18(23)16(26-19(21)25)9-13-10-20(11-17(22)24-12(2)3)15-8-6-5-7-14(13)15/h5-10,12H,4,11H2,1-3H3
• InChIKey: FUBQWCOPQNTZRQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 51.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	3.81
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The IUPAC name of propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 73462808) is propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The canonical SMILES for propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is CCN1C(=O)C(=Cc2cn(CC(=O)OC(C)C)c3ccccc23)SC1=S.

What is the InChIKey of propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The InChIKey is FUBQWCOPQNTZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-4-21-18(23)16(26-19(21)25)9-13-10-20(11-17(22)24-12(2)3)15-8-6-5-7-14(13)15/h5-10,12H,4,11H2,1-3H3.

What are the key properties of propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 388.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 73462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).