(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H13BrN2O2S2 — CID 1244216

IUPAC(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)o1
InChIInChI=1S/C16H13BrN2O2S2/c1-10-2-7-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-5-3-11(17)4-6-12/h2-8,18H,9H2,1H3/b14-8+
InChIKeyFTDMTQWQYJVMAC-RIYZIHGNSA-N
MW409.33 g/mol
LogP4.62
Rot. Bonds4

About (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1244216) has the molecular formula C16H13BrN2O2S2 and a molecular weight of 409.33 g/mol. Its IUPAC name is (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1244216
Molecular FormulaC16H13BrN2O2S2
Molecular Weight409.33 g/mol
Exact Mass407.96
IUPAC Name(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)o1
InChIInChI=1S/C16H13BrN2O2S2/c1-10-2-7-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-5-3-11(17)4-6-12/h2-8,18H,9H2,1H3/b14-8+
InChIKeyFTDMTQWQYJVMAC-RIYZIHGNSA-N
XLogP4.62
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5001785
(5E)-3-[(4-iodoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46501720
(5Z)-3-[(2-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249390
3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217647
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
3-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5020112
(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132802153
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172417

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1244216) is (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)o1.
What is the InChIKey of (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FTDMTQWQYJVMAC-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H13BrN2O2S2/c1-10-2-7-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-5-3-11(17)4-6-12/h2-8,18H,9H2,1H3/b14-8+.
What are the key properties of (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).