(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C16H9F3N2O2S2 — CID 134032446

IUPAC(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(OC(F)(F)F)cc2)SC(=S)N1c1cccnc1
InChIInChI=1S/C16H9F3N2O2S2/c17-16(18,19)23-12-5-3-10(4-6-12)8-13-14(22)21(15(24)25-13)11-2-1-7-20-9-11/h1-9H/b13-8-
InChIKeyQZSMXFWDWLOWRA-JYRVWZFOSA-N
MW382.39 g/mol
LogP4.39
Rot. Bonds3

About (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 134032446) has the molecular formula C16H9F3N2O2S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID134032446
Molecular FormulaC16H9F3N2O2S2
Molecular Weight382.39 g/mol
Exact Mass382.01
IUPAC Name(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(OC(F)(F)F)cc2)SC(=S)N1c1cccnc1
InChIInChI=1S/C16H9F3N2O2S2/c17-16(18,19)23-12-5-3-10(4-6-12)8-13-14(22)21(15(24)25-13)11-2-1-7-20-9-11/h1-9H/b13-8-
InChIKeyQZSMXFWDWLOWRA-JYRVWZFOSA-N
XLogP4.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.39
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

3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
(5Z)-5-[(2-fluorophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40700835
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1397809
5-[(5-methylfuran-2-yl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4692283
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552125
5-(naphthalen-1-ylmethylidene)-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3328581
3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515306
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18170822
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24604515

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 134032446) is (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)SC(=S)N1c1cccnc1.
What is the InChIKey of (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QZSMXFWDWLOWRA-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H9F3N2O2S2/c17-16(18,19)23-12-5-3-10(4-6-12)8-13-14(22)21(15(24)25-13)11-2-1-7-20-9-11/h1-9H/b13-8-.
What are the key properties of (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 134032446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).