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

C27H19F6N3O4S3 — CID 58644752

IUPACmethyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)ccn1
InChIInChI=1S/C27H19F6N3O4S3/c1-40-24(39)20-6-14(2-4-34-20)12-35-22(37)3-5-36-23(38)21(43-25(36)41)11-19-9-16(13-42-19)15-7-17(26(28,29)30)10-18(8-15)27(31,32)33/h2,4,6-11,13H,3,5,12H2,1H3,(H,35,37)/b21-11-
InChIKeyRLZNSHYJURWMTC-NHDPSOOVSA-N
MW659.66 g/mol
LogP6.54
Rot. Bonds8

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

methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate (PubChem CID 58644752) has the molecular formula C27H19F6N3O4S3 and a molecular weight of 659.66 g/mol. Its IUPAC name is methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate
PubChem CID58644752
Molecular FormulaC27H19F6N3O4S3
Molecular Weight659.66 g/mol
Exact Mass659.04
IUPAC Namemethyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)ccn1
InChIInChI=1S/C27H19F6N3O4S3/c1-40-24(39)20-6-14(2-4-34-20)12-35-22(37)3-5-36-23(38)21(43-25(36)41)11-19-9-16(13-42-19)15-7-17(26(28,29)30)10-18(8-15)27(31,32)33/h2,4,6-11,13H,3,5,12H2,1H3,(H,35,37)/b21-11-
InChIKeyRLZNSHYJURWMTC-NHDPSOOVSA-N
XLogP6.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 56.54
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 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate (CID 58644752) is methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate is COC(=O)c1cc(CNC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)ccn1.
What is the InChIKey of methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate?
The InChIKey is RLZNSHYJURWMTC-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H19F6N3O4S3/c1-40-24(39)20-6-14(2-4-34-20)12-35-22(37)3-5-36-23(38)21(43-25(36)41)11-19-9-16(13-42-19)15-7-17(26(28,29)30)10-18(8-15)27(31,32)33/h2,4,6-11,13H,3,5,12H2,1H3,(H,35,37)/b21-11-.
What are the key properties of methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate?
methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate has a molecular weight of 659.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58644752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).