2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

C26H25F3N2O5S2 — CID 58937318

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(=O)oc31
InChIInChI=1S/C26H25F3N2O5S2/c1-24(2)5-7-30-8-6-25(3,4)18-19(30)14(24)9-12-17(26(27,28)29)13(22(35)36-20(12)18)10-15-21(34)31(11-16(32)33)23(37)38-15/h9-10H,5-8,11H2,1-4H3,(H,32,33)/b15-10+
InChIKeyNWUQQZNIQBBOKU-XNTDXEJSSA-N
MW566.62 g/mol
LogP5.27
Rot. Bonds3

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58937318) has the molecular formula C26H25F3N2O5S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID58937318
Molecular FormulaC26H25F3N2O5S2
Molecular Weight566.62 g/mol
Exact Mass566.12
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(=O)oc31
InChIInChI=1S/C26H25F3N2O5S2/c1-24(2)5-7-30-8-6-25(3,4)18-19(30)14(24)9-12-17(26(27,28)29)13(22(35)36-20(12)18)10-15-21(34)31(11-16(32)33)23(37)38-15/h9-10H,5-8,11H2,1-4H3,(H,32,33)/b15-10+
InChIKeyNWUQQZNIQBBOKU-XNTDXEJSSA-N
XLogP5.27
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 58937318) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C(F)(F)F)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(=O)oc31.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NWUQQZNIQBBOKU-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H25F3N2O5S2/c1-24(2)5-7-30-8-6-25(3,4)18-19(30)14(24)9-12-17(26(27,28)29)13(22(35)36-20(12)18)10-15-21(34)31(11-16(32)33)23(37)38-15/h9-10H,5-8,11H2,1-4H3,(H,32,33)/b15-10+.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 566.62 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[10,10,16,16-tetramethyl-4-oxo-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58937318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).