2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C17H8F3N5O5S3 — CID 86575125

IUPAC2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2c(-c3ccccc3[N+](=O)[O-])nc3sc(C(F)(F)F)nn23)SC1=S
InChIInChI=1S/C17H8F3N5O5S3/c18-17(19,20)14-22-24-9(5-10-13(28)23(6-11(26)27)16(31)32-10)12(21-15(24)33-14)7-3-1-2-4-8(7)25(29)30/h1-5H,6H2,(H,26,27)/b10-5-
InChIKeyCVVSJAAQDYMKOK-YHYXMXQVSA-N
MW515.48 g/mol
LogP3.67
Rot. Bonds5

About 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 86575125) has the molecular formula C17H8F3N5O5S3 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID86575125
Molecular FormulaC17H8F3N5O5S3
Molecular Weight515.48 g/mol
Exact Mass514.96
IUPAC Name2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2c(-c3ccccc3[N+](=O)[O-])nc3sc(C(F)(F)F)nn23)SC1=S
InChIInChI=1S/C17H8F3N5O5S3/c18-17(19,20)14-22-24-9(5-10-13(28)23(6-11(26)27)16(31)32-10)12(21-15(24)33-14)7-3-1-2-4-8(7)25(29)30/h1-5H,6H2,(H,26,27)/b10-5-
InChIKeyCVVSJAAQDYMKOK-YHYXMXQVSA-N
XLogP3.67
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 86575125) is 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2c(-c3ccccc3[N+](=O)[O-])nc3sc(C(F)(F)F)nn23)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CVVSJAAQDYMKOK-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H8F3N5O5S3/c18-17(19,20)14-22-24-9(5-10-13(28)23(6-11(26)27)16(31)32-10)12(21-15(24)33-14)7-3-1-2-4-8(7)25(29)30/h1-5H,6H2,(H,26,27)/b10-5-.
What are the key properties of 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 515.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[6-(2-nitrophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 86575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).