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

C25H17F6N3O4S3 — CID 58643232

IUPAC4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)cc1C(=O)O
InChIInChI=1S/C25H17F6N3O4S3/c1-33-10-16(8-18(33)22(37)38)32-20(35)2-3-34-21(36)19(41-23(34)39)9-17-6-13(11-40-17)12-4-14(24(26,27)28)7-15(5-12)25(29,30)31/h4-11H,2-3H2,1H3,(H,32,35)(H,37,38)/b19-9-
InChIKeyUIUZBGIZTBLOLT-OCKHKDLRSA-N
MW633.62 g/mol
LogP6.72
Rot. Bonds7

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

4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 58643232) has the molecular formula C25H17F6N3O4S3 and a molecular weight of 633.62 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid
PubChem CID58643232
Molecular FormulaC25H17F6N3O4S3
Molecular Weight633.62 g/mol
Exact Mass633.03
IUPAC Name4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)cc1C(=O)O
InChIInChI=1S/C25H17F6N3O4S3/c1-33-10-16(8-18(33)22(37)38)32-20(35)2-3-34-21(36)19(41-23(34)39)9-17-6-13(11-40-17)12-4-14(24(26,27)28)7-15(5-12)25(29,30)31/h4-11H,2-3H2,1H3,(H,32,35)(H,37,38)/b19-9-
InChIKeyUIUZBGIZTBLOLT-OCKHKDLRSA-N
XLogP6.72
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 56.72
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 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid (CID 58643232) is 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid is Cn1cc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)cc1C(=O)O.
What is the InChIKey of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is UIUZBGIZTBLOLT-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H17F6N3O4S3/c1-33-10-16(8-18(33)22(37)38)32-20(35)2-3-34-21(36)19(41-23(34)39)9-17-6-13(11-40-17)12-4-14(24(26,27)28)7-15(5-12)25(29,30)31/h4-11H,2-3H2,1H3,(H,32,35)(H,37,38)/b19-9-.
What are the key properties of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid?
4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 633.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).