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

C21H12Cl2FN3O3S2 — CID 50873655

IUPAC(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C21H12Cl2FN3O3S2/c1-29-16-8-11(2-7-15(16)30-18-14(24)10-25-20(23)26-18)9-17-19(28)27(21(31)32-17)13-5-3-12(22)4-6-13/h2-10H,1H3/b17-9+
InChIKeyLCXZBPZQVQWZBV-RQZCQDPDSA-N
MW508.38 g/mol
LogP6.13
Rot. Bonds5

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

(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873655) has the molecular formula C21H12Cl2FN3O3S2 and a molecular weight of 508.38 g/mol. Its IUPAC name is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873655
Molecular FormulaC21H12Cl2FN3O3S2
Molecular Weight508.38 g/mol
Exact Mass506.97
IUPAC Name(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C21H12Cl2FN3O3S2/c1-29-16-8-11(2-7-15(16)30-18-14(24)10-25-20(23)26-18)9-17-19(28)27(21(31)32-17)13-5-3-12(22)4-6-13/h2-10H,1H3/b17-9+
InChIKeyLCXZBPZQVQWZBV-RQZCQDPDSA-N
XLogP6.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354577
(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126276937
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377003
(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873319
(5Z)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9030845
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352202
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199080
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870310
(5Z)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346604
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126254875
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873655) is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F.
What is the InChIKey of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LCXZBPZQVQWZBV-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O3S2/c1-29-16-8-11(2-7-15(16)30-18-14(24)10-25-20(23)26-18)9-17-19(28)27(21(31)32-17)13-5-3-12(22)4-6-13/h2-10H,1H3/b17-9+.
What are the key properties of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.38 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).