(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16FN3O5S3 — CID 118089226

IUPAC(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)c2o1
InChIInChI=1S/C21H16FN3O5S3/c22-16-8-12(1-2-18(16)33(27,28)25-3-5-29-6-4-25)15-11-23-10-13-7-14(30-19(13)15)9-17-20(26)24-21(31)32-17/h1-2,7-11H,3-6H2,(H,24,26,31)/b17-9+
InChIKeyXPSHZSXNXNQHAX-RQZCQDPDSA-N
MW505.57 g/mol
LogP3.14
Rot. Bonds4

About (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118089226) has the molecular formula C21H16FN3O5S3 and a molecular weight of 505.57 g/mol. Its IUPAC name is (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118089226
Molecular FormulaC21H16FN3O5S3
Molecular Weight505.57 g/mol
Exact Mass505.02
IUPAC Name(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)c2o1
InChIInChI=1S/C21H16FN3O5S3/c22-16-8-12(1-2-18(16)33(27,28)25-3-5-29-6-4-25)15-11-23-10-13-7-14(30-19(13)15)9-17-20(26)24-21(31)32-17/h1-2,7-11H,3-6H2,(H,24,26,31)/b17-9+
InChIKeyXPSHZSXNXNQHAX-RQZCQDPDSA-N
XLogP3.14
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.14
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 (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118089226) is (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cc2cncc(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)c2o1.
What is the InChIKey of (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XPSHZSXNXNQHAX-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H16FN3O5S3/c22-16-8-12(1-2-18(16)33(27,28)25-3-5-29-6-4-25)15-11-23-10-13-7-14(30-19(13)15)9-17-20(26)24-21(31)32-17/h1-2,7-11H,3-6H2,(H,24,26,31)/b17-9+.
What are the key properties of (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.57 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[7-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118089226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).