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

C25H15F6N3O4S3 — CID 58642465

IUPAC5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C25H15F6N3O4S3/c26-24(27,28)14-5-12(6-15(8-14)25(29,30)31)13-7-17(40-11-13)9-19-21(36)34(23(39)41-19)4-3-20(35)33-16-1-2-18(22(37)38)32-10-16/h1-2,5-11H,3-4H2,(H,33,35)(H,37,38)/b19-9-
InChIKeyCGCVBRQMNNVFKV-OCKHKDLRSA-N
MW631.60 g/mol
LogP6.78
Rot. Bonds7

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

5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (PubChem CID 58642465) has the molecular formula C25H15F6N3O4S3 and a molecular weight of 631.60 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
PubChem CID58642465
Molecular FormulaC25H15F6N3O4S3
Molecular Weight631.60 g/mol
Exact Mass631.01
IUPAC Name5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C25H15F6N3O4S3/c26-24(27,28)14-5-12(6-15(8-14)25(29,30)31)13-7-17(40-11-13)9-19-21(36)34(23(39)41-19)4-3-20(35)33-16-1-2-18(22(37)38)32-10-16/h1-2,5-11H,3-4H2,(H,33,35)(H,37,38)/b19-9-
InChIKeyCGCVBRQMNNVFKV-OCKHKDLRSA-N
XLogP6.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (CID 58642465) is 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The InChIKey is CGCVBRQMNNVFKV-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H15F6N3O4S3/c26-24(27,28)14-5-12(6-15(8-14)25(29,30)31)13-7-17(40-11-13)9-19-21(36)34(23(39)41-19)4-3-20(35)33-16-1-2-18(22(37)38)32-10-16/h1-2,5-11H,3-4H2,(H,33,35)(H,37,38)/b19-9-.
What are the key properties of 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid has a molecular weight of 631.60 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).