(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H20F6N2O2S2 — CID 142647526

IUPAC(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C/S(=C\c2cc3cc(OCc4ccccc4)ccc3n2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=S)N1
InChIInChI=1S/C28H20F6N2O2S2/c29-27(30,31)20-7-6-18(23(12-20)28(32,33)34)13-36-21(15-40-16-25(37)35-26(40)39)10-19-11-22(8-9-24(19)36)38-14-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,35,37,39)
InChIKeyRJZAQGMUQUFHGH-UHFFFAOYSA-N
MW594.60 g/mol
LogP7.14
Rot. Bonds6

About (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 142647526) has the molecular formula C28H20F6N2O2S2 and a molecular weight of 594.60 g/mol. Its IUPAC name is (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID142647526
Molecular FormulaC28H20F6N2O2S2
Molecular Weight594.60 g/mol
Exact Mass594.09
IUPAC Name(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C/S(=C\c2cc3cc(OCc4ccccc4)ccc3n2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=S)N1
InChIInChI=1S/C28H20F6N2O2S2/c29-27(30,31)20-7-6-18(23(12-20)28(32,33)34)13-36-21(15-40-16-25(37)35-26(40)39)10-19-11-22(8-9-24(19)36)38-14-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,35,37,39)
InChIKeyRJZAQGMUQUFHGH-UHFFFAOYSA-N
XLogP7.14
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 59100200
(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10394100
(5E)-5-[[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10368305
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
ethane;methanol;[5-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]indol-2-yl]methanol
CID 143113738
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole
CID 143654083
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 67250148
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-chlorophenyl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 87424573

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 142647526) is (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C/S(=C\c2cc3cc(OCc4ccccc4)ccc3n2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=S)N1.
What is the InChIKey of (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RJZAQGMUQUFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O2S2/c29-27(30,31)20-7-6-18(23(12-20)28(32,33)34)13-36-21(15-40-16-25(37)35-26(40)39)10-19-11-22(8-9-24(19)36)38-14-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,35,37,39).
What are the key properties of (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 594.60 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 142647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).