methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate

C26H17F6N3O4S3 — CID 58644639

IUPACmethyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)nc1
InChIInChI=1S/C26H17F6N3O4S3/c1-39-23(38)13-2-3-20(33-11-13)34-21(36)4-5-35-22(37)19(42-24(35)40)10-18-8-15(12-41-18)14-6-16(25(27,28)29)9-17(7-14)26(30,31)32/h2-3,6-12H,4-5H2,1H3,(H,33,34,36)/b19-10-
InChIKeyWTHMEPBBQIOPJY-GRSHGNNSSA-N
MW645.63 g/mol
LogP6.86
Rot. Bonds7

About methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate

methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate (PubChem CID 58644639) has the molecular formula C26H17F6N3O4S3 and a molecular weight of 645.63 g/mol. Its IUPAC name is methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
PubChem CID58644639
Molecular FormulaC26H17F6N3O4S3
Molecular Weight645.63 g/mol
Exact Mass645.03
IUPAC Namemethyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)nc1
InChIInChI=1S/C26H17F6N3O4S3/c1-39-23(38)13-2-3-20(33-11-13)34-21(36)4-5-35-22(37)19(42-24(35)40)10-18-8-15(12-41-18)14-6-16(25(27,28)29)9-17(7-14)26(30,31)32/h2-3,6-12H,4-5H2,1H3,(H,33,34,36)/b19-10-
InChIKeyWTHMEPBBQIOPJY-GRSHGNNSSA-N
XLogP6.86
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate (CID 58644639) is methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)nc1.
What is the InChIKey of methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
The InChIKey is WTHMEPBBQIOPJY-GRSHGNNSSA-N. The full InChI is InChI=1S/C26H17F6N3O4S3/c1-39-23(38)13-2-3-20(33-11-13)34-21(36)4-5-35-22(37)19(42-24(35)40)10-18-8-15(12-41-18)14-6-16(25(27,28)29)9-17(7-14)26(30,31)32/h2-3,6-12H,4-5H2,1H3,(H,33,34,36)/b19-10-.
What are the key properties of methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate has a molecular weight of 645.63 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 58644639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).