(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H14ClNO3S2 — CID 2199516

IUPAC(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1
InChIInChI=1S/C21H14ClNO3S2/c1-25-16-7-5-15(6-8-16)23-20(24)19(28-21(23)27)12-17-9-10-18(26-17)13-3-2-4-14(22)11-13/h2-12H,1H3/b19-12+
InChIKeyLPDGDEYQTPGUII-XDHOZWIPSA-N
MW427.93 g/mol
LogP6.01
Rot. Bonds4

About (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2199516) has the molecular formula C21H14ClNO3S2 and a molecular weight of 427.93 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2199516
Molecular FormulaC21H14ClNO3S2
Molecular Weight427.93 g/mol
Exact Mass427.01
IUPAC Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1
InChIInChI=1S/C21H14ClNO3S2/c1-25-16-7-5-15(6-8-16)23-20(24)19(28-21(23)27)12-17-9-10-18(26-17)13-3-2-4-14(22)11-13/h2-12H,1H3/b19-12+
InChIKeyLPDGDEYQTPGUII-XDHOZWIPSA-N
XLogP6.01
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837393
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2915453
3-(4-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922033
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
3-(3-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5228403
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126339786
(5Z)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650638
3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4695292
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 5292653

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2199516) is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)SC2=S)cc1.
What is the InChIKey of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LPDGDEYQTPGUII-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14ClNO3S2/c1-25-16-7-5-15(6-8-16)23-20(24)19(28-21(23)27)12-17-9-10-18(26-17)13-3-2-4-14(22)11-13/h2-12H,1H3/b19-12+.
What are the key properties of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.93 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2199516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).