(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C19H10ClF6NO2S2 — CID 87424573

IUPAC(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C19H10ClF6NO2S2/c20-14-7-12(4-2-9(14)5-15-16(30)27-17(28)31-15)29-8-10-1-3-11(18(21,22)23)6-13(10)19(24,25)26/h1-7H,8H2,(H,27,28,30)/b15-5-
InChIKeyDQYVAHNZWMGRDY-WCSRMQSCSA-N
MW497.87 g/mol
LogP7.08
Rot. Bonds4

About (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 87424573) has the molecular formula C19H10ClF6NO2S2 and a molecular weight of 497.87 g/mol. Its IUPAC name is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID87424573
Molecular FormulaC19H10ClF6NO2S2
Molecular Weight497.87 g/mol
Exact Mass496.97
IUPAC Name(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2Cl)S1
InChIInChI=1S/C19H10ClF6NO2S2/c20-14-7-12(4-2-9(14)5-15-16(30)27-17(28)31-15)29-8-10-1-3-11(18(21,22)23)6-13(10)19(24,25)26/h1-7H,8H2,(H,27,28,30)/b15-5-
InChIKeyDQYVAHNZWMGRDY-WCSRMQSCSA-N
XLogP7.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123423275
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 87866123
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603
methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 137092047
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 121424163
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473968
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973399
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973349
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 87424573) is (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1NC(=S)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2Cl)S1.
What is the InChIKey of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is DQYVAHNZWMGRDY-WCSRMQSCSA-N. The full InChI is InChI=1S/C19H10ClF6NO2S2/c20-14-7-12(4-2-9(14)5-15-16(30)27-17(28)31-15)29-8-10-1-3-11(18(21,22)23)6-13(10)19(24,25)26/h1-7H,8H2,(H,27,28,30)/b15-5-.
What are the key properties of (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 497.87 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 87424573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).