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

C16H13ClN2O2S2 — CID 4217647

IUPAC3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CNc3cccc(Cl)c3)C2=O)o1
InChIInChI=1S/C16H13ClN2O2S2/c1-10-5-6-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3
InChIKeyXBXJJSBBIDTWJW-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.51
Rot. Bonds4

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

3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4217647) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4217647
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(CNc3cccc(Cl)c3)C2=O)o1
InChIInChI=1S/C16H13ClN2O2S2/c1-10-5-6-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3
InChIKeyXBXJJSBBIDTWJW-UHFFFAOYSA-N
XLogP4.51
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.51
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-[(5-chloro-2-methylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5020112
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
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
(5Z)-3-[(2-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249390
(5E)-3-[(3-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 132802153
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
3-[[2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425970
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6136546
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
(5Z)-3-(2,4-dichlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30206663
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4217647) is 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(CNc3cccc(Cl)c3)C2=O)o1.
What is the InChIKey of 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XBXJJSBBIDTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-10-5-6-13(21-10)8-14-15(20)19(16(22)23-14)9-18-12-4-2-3-11(17)7-12/h2-8,18H,9H2,1H3.
What are the key properties of 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 364.88 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloroanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4217647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).