(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H17ClFNO2S2 — CID 126187076

IUPAC(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C23H17ClFNO2S2/c1-13(2)28-20-10-7-14-5-3-4-6-16(14)17(20)12-21-22(27)26(23(29)30-21)15-8-9-19(25)18(24)11-15/h3-13H,1-2H3/b21-12+
InChIKeyRXOPKKROXYMZST-CIAFOILYSA-N
MW457.98 g/mol
LogP6.83
Rot. Bonds4

About (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126187076) has the molecular formula C23H17ClFNO2S2 and a molecular weight of 457.98 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126187076
Molecular FormulaC23H17ClFNO2S2
Molecular Weight457.98 g/mol
Exact Mass457.04
IUPAC Name(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C23H17ClFNO2S2/c1-13(2)28-20-10-7-14-5-3-4-6-16(14)17(20)12-21-22(27)26(23(29)30-21)15-8-9-19(25)18(24)11-15/h3-13H,1-2H3/b21-12+
InChIKeyRXOPKKROXYMZST-CIAFOILYSA-N
XLogP6.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.83
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

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188339
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355996
(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340804
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345819
3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336354
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187753
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
3-(3-chloro-4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4908704
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126184965

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126187076) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RXOPKKROXYMZST-CIAFOILYSA-N. The full InChI is InChI=1S/C23H17ClFNO2S2/c1-13(2)28-20-10-7-14-5-3-4-6-16(14)17(20)12-21-22(27)26(23(29)30-21)15-8-9-19(25)18(24)11-15/h3-13H,1-2H3/b21-12+.
What are the key properties of (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.98 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).