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

C24H17F2N3O4S3 — CID 58643834

IUPACmethyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)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(-c4ccc(F)c(F)c4)cs3)SC2=S)nc1
InChIInChI=1S/C24H17F2N3O4S3/c1-33-23(32)14-3-5-20(27-11-14)28-21(30)6-7-29-22(31)19(36-24(29)34)10-16-8-15(12-35-16)13-2-4-17(25)18(26)9-13/h2-5,8-12H,6-7H2,1H3,(H,27,28,30)/b19-10-
InChIKeyHQWZLDNETKDATF-GRSHGNNSSA-N
MW545.61 g/mol
LogP5.10
Rot. Bonds7

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

methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate (PubChem CID 58643834) has the molecular formula C24H17F2N3O4S3 and a molecular weight of 545.61 g/mol. Its IUPAC name is methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)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-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate
PubChem CID58643834
Molecular FormulaC24H17F2N3O4S3
Molecular Weight545.61 g/mol
Exact Mass545.03
IUPAC Namemethyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)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(-c4ccc(F)c(F)c4)cs3)SC2=S)nc1
InChIInChI=1S/C24H17F2N3O4S3/c1-33-23(32)14-3-5-20(27-11-14)28-21(30)6-7-29-22(31)19(36-24(29)34)10-16-8-15(12-35-16)13-2-4-17(25)18(26)9-13/h2-5,8-12H,6-7H2,1H3,(H,27,28,30)/b19-10-
InChIKeyHQWZLDNETKDATF-GRSHGNNSSA-N
XLogP5.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.10
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'}

Analyze methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)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-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate (CID 58643834) is methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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(-c4ccc(F)c(F)c4)cs3)SC2=S)nc1.
What is the InChIKey of methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
The InChIKey is HQWZLDNETKDATF-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H17F2N3O4S3/c1-33-23(32)14-3-5-20(27-11-14)28-21(30)6-7-29-22(31)19(36-24(29)34)10-16-8-15(12-35-16)13-2-4-17(25)18(26)9-13/h2-5,8-12H,6-7H2,1H3,(H,27,28,30)/b19-10-.
What are the key properties of methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate?
methyl 6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 5.10, 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-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 58643834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).