1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C27H31N3O4S2 — CID 89280758

About 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 89280758) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 89280758
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCN1/C(=C2\SC(=S)N(CCC(=O)OC(C)N(CC)CC)C2=O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C27H31N3O4S2/c1-5-28(6-2)18(4)33-23(31)15-16-30-25(32)24(36-27(30)35)26-29(7-3)21-17-20(13-14-22(21)34-26)19-11-9-8-10-12-19/h8-14,17-18H,5-7,15-16H2,1-4H3/b26-24+
• InChIKey: KMLSYFNCIPSOAN-SHHOIMCASA-N
• XLogP: 5.22
• TPSA: 62.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 89280758) is 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCN1/C(=C2\SC(=S)N(CCC(=O)OC(C)N(CC)CC)C2=O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is KMLSYFNCIPSOAN-SHHOIMCASA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-5-28(6-2)18(4)33-23(31)15-16-30-25(32)24(36-27(30)35)26-29(7-3)21-17-20(13-14-22(21)34-26)19-11-9-8-10-12-19/h8-14,17-18H,5-7,15-16H2,1-4H3/b26-24+.

What are the key properties of 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 525.70 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 89280758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).