5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H9BrFNOS3 — CID 1321884

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Br)s2)SC(=S)N1Cc1ccc(F)cc1
InChIInChI=1S/C15H9BrFNOS3/c16-13-6-5-11(21-13)7-12-14(19)18(15(20)22-12)8-9-1-3-10(17)4-2-9/h1-7H,8H2
InChIKeyJASVWEDGNHMTCN-UHFFFAOYSA-N
MW414.35 g/mol
LogP5.05
Rot. Bonds3

About 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1321884) has the molecular formula C15H9BrFNOS3 and a molecular weight of 414.35 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1321884
Molecular FormulaC15H9BrFNOS3
Molecular Weight414.35 g/mol
Exact Mass412.90
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Br)s2)SC(=S)N1Cc1ccc(F)cc1
InChIInChI=1S/C15H9BrFNOS3/c16-13-6-5-11(21-13)7-12-14(19)18(15(20)22-12)8-9-1-3-10(17)4-2-9/h1-7H,8H2
InChIKeyJASVWEDGNHMTCN-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1321884) is 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Br)s2)SC(=S)N1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JASVWEDGNHMTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNOS3/c16-13-6-5-11(21-13)7-12-14(19)18(15(20)22-12)8-9-1-3-10(17)4-2-9/h1-7H,8H2.
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1321884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).