(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H10BrCl2F3N2O4S2 — CID 126338559

IUPAC(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H10BrCl2F3N2O4S2/c24-14-7-11(8-20-21(32)30(22(36)37-20)16-4-3-13(25)10-15(16)26)1-5-18(14)35-19-6-2-12(23(27,28)29)9-17(19)31(33)34/h1-10H/b20-8-
InChIKeyRJJUZJZZAOZSTP-ZBKNUEDVSA-N
MW650.28 g/mol
LogP8.88
Rot. Bonds5

About (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338559) has the molecular formula C23H10BrCl2F3N2O4S2 and a molecular weight of 650.28 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126338559
Molecular FormulaC23H10BrCl2F3N2O4S2
Molecular Weight650.28 g/mol
Exact Mass647.86
IUPAC Name(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H10BrCl2F3N2O4S2/c24-14-7-11(8-20-21(32)30(22(36)37-20)16-4-3-13(25)10-15(16)26)1-5-18(14)35-19-6-2-12(23(27,28)29)9-17(19)31(33)34/h1-10H/b20-8-
InChIKeyRJJUZJZZAOZSTP-ZBKNUEDVSA-N
XLogP8.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.28
LogP ≤ 58.88
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338582
(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349840
(5E)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351943
(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351390
(5E)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126273773
(5E)-3-(4-bromophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344798
(5Z)-3-(3-chlorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348064
N-[(5E)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126349158
(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(3,4-dichlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50870763
(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347396
methyl 2-[2-bromo-4-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126354043
2-[(5E)-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 7122442

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338559) is (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)SC(=S)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RJJUZJZZAOZSTP-ZBKNUEDVSA-N. The full InChI is InChI=1S/C23H10BrCl2F3N2O4S2/c24-14-7-11(8-20-21(32)30(22(36)37-20)16-4-3-13(25)10-15(16)26)1-5-18(14)35-19-6-2-12(23(27,28)29)9-17(19)31(33)34/h1-10H/b20-8-.
What are the key properties of (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 650.28 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).