(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H13ClF3NO3S2 — CID 2040756

IUPAC(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c(OC)c1
InChIInChI=1S/C19H13ClF3NO3S2/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(25)24(18(28)29-16)11-4-6-14(20)13(8-11)19(21,22)23/h3-9H,1-2H3/b16-7-
InChIKeyYVVGHZBSVKBINX-APSNUPSMSA-N
MW459.90 g/mol
LogP5.78
Rot. Bonds4

About (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2040756) has the molecular formula C19H13ClF3NO3S2 and a molecular weight of 459.90 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2040756
Molecular FormulaC19H13ClF3NO3S2
Molecular Weight459.90 g/mol
Exact Mass459.00
IUPAC Name(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c(OC)c1
InChIInChI=1S/C19H13ClF3NO3S2/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(25)24(18(28)29-16)11-4-6-14(20)13(8-11)19(21,22)23/h3-9H,1-2H3/b16-7-
InChIKeyYVVGHZBSVKBINX-APSNUPSMSA-N
XLogP5.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328790
(5Z)-3-(3,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840878
2-[2-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415836
3-(4-chlorophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1347612
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552125
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042942
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338221
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2185799
[3-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 4525384

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2040756) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YVVGHZBSVKBINX-APSNUPSMSA-N. The full InChI is InChI=1S/C19H13ClF3NO3S2/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(25)24(18(28)29-16)11-4-6-14(20)13(8-11)19(21,22)23/h3-9H,1-2H3/b16-7-.
What are the key properties of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 459.90 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).