(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15ClFNO2S2 — CID 50871169

IUPAC(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S
InChIInChI=1S/C19H15ClFNO2S2/c1-2-22-18(23)17(26-19(22)25)10-12-6-8-13(9-7-12)24-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3/b17-10+
InChIKeyBFTABQWLRZURAV-LICLKQGHSA-N
MW407.92 g/mol
LogP5.28
Rot. Bonds5

About (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871169) has the molecular formula C19H15ClFNO2S2 and a molecular weight of 407.92 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50871169
Molecular FormulaC19H15ClFNO2S2
Molecular Weight407.92 g/mol
Exact Mass407.02
IUPAC Name(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S
InChIInChI=1S/C19H15ClFNO2S2/c1-2-22-18(23)17(26-19(22)25)10-12-6-8-13(9-7-12)24-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3/b17-10+
InChIKeyBFTABQWLRZURAV-LICLKQGHSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199122
5-[[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904892
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871375
(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
N-[(5Z)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 124646049
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890509
4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655427
2-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871132
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6020042
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871169) is (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BFTABQWLRZURAV-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15ClFNO2S2/c1-2-22-18(23)17(26-19(22)25)10-12-6-8-13(9-7-12)24-11-14-15(20)4-3-5-16(14)21/h3-10H,2,11H2,1H3/b17-10+.
What are the key properties of (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 407.92 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).