(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H16ClNO3S3 — CID 94851475

IUPAC(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1
InChIInChI=1S/C22H16ClNO3S3/c1-2-26-16-7-5-15(6-8-16)24-21(25)19(30-22(24)28)13-17-9-12-20(27-17)29-18-10-3-14(23)4-11-18/h3-13H,2H2,1H3/b19-13-
InChIKeyUWOWNXRVKFQNKZ-UYRXBGFRSA-N
MW474.03 g/mol
LogP6.89
Rot. Bonds6

About (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 94851475) has the molecular formula C22H16ClNO3S3 and a molecular weight of 474.03 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID94851475
Molecular FormulaC22H16ClNO3S3
Molecular Weight474.03 g/mol
Exact Mass473.00
IUPAC Name(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1
InChIInChI=1S/C22H16ClNO3S3/c1-2-26-16-7-5-15(6-8-16)24-21(25)19(30-22(24)28)13-17-9-12-20(27-17)29-18-10-3-14(23)4-11-18/h3-13H,2H2,1H3/b19-13-
InChIKeyUWOWNXRVKFQNKZ-UYRXBGFRSA-N
XLogP6.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2915453
2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126112931
(5Z)-5-[[5-(2-chlorohexan-3-yl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143044459
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
2-[5-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126206975
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
4-chloro-N-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126352700
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839692
2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 124571908
(5E)-3-(4-ethoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2719603

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 94851475) is (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UWOWNXRVKFQNKZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16ClNO3S3/c1-2-26-16-7-5-15(6-8-16)24-21(25)19(30-22(24)28)13-17-9-12-20(27-17)29-18-10-3-14(23)4-11-18/h3-13H,2H2,1H3/b19-13-.
What are the key properties of (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 474.03 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 94851475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).