4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid

C35H31F6N3O7S2 — CID 58643096

IUPAC4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OCCN3CCOCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC1=S
InChIInChI=1S/C35H31F6N3O7S2/c1-49-28-18-21(32(47)48)3-4-26(28)42-30(45)6-7-44-31(46)29(53-33(44)52)15-20-2-5-27(51-13-10-43-8-11-50-12-9-43)25(14-20)22-16-23(34(36,37)38)19-24(17-22)35(39,40)41/h2-5,14-19H,6-13H2,1H3,(H,42,45)(H,47,48)/b29-15-
InChIKeyQNYYYFUXLBXDJB-FDVSRXAVSA-N
MW783.77 g/mol
LogP7.04
Rot. Bonds12

About 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (PubChem CID 58643096) has the molecular formula C35H31F6N3O7S2 and a molecular weight of 783.77 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
PubChem CID58643096
Molecular FormulaC35H31F6N3O7S2
Molecular Weight783.77 g/mol
Exact Mass783.15
IUPAC Name4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OCCN3CCOCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC1=S
InChIInChI=1S/C35H31F6N3O7S2/c1-49-28-18-21(32(47)48)3-4-26(28)42-30(45)6-7-44-31(46)29(53-33(44)52)15-20-2-5-27(51-13-10-43-8-11-50-12-9-43)25(14-20)22-16-23(34(36,37)38)19-24(17-22)35(39,40)41/h2-5,14-19H,6-13H2,1H3,(H,42,45)(H,47,48)/b29-15-
InChIKeyQNYYYFUXLBXDJB-FDVSRXAVSA-N
XLogP7.04
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.77
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58643967
4-[3-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
CID 58643995
4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642198
(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643210
4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58643003
4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642542
4-[3-[(5Z)-5-[[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid
CID 58642995
4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 87924213
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58643000
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58644379
4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58642886
4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642676

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid (CID 58643096) is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OCCN3CCOCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC1=S.
What is the InChIKey of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?
The InChIKey is QNYYYFUXLBXDJB-FDVSRXAVSA-N. The full InChI is InChI=1S/C35H31F6N3O7S2/c1-49-28-18-21(32(47)48)3-4-26(28)42-30(45)6-7-44-31(46)29(53-33(44)52)15-20-2-5-27(51-13-10-43-8-11-50-12-9-43)25(14-20)22-16-23(34(36,37)38)19-24(17-22)35(39,40)41/h2-5,14-19H,6-13H2,1H3,(H,42,45)(H,47,48)/b29-15-.
What are the key properties of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid?
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid has a molecular weight of 783.77 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 58643096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).