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

C19H14N4O2S2 — CID 155510471

IUPAC(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C19H14N4O2S2/c24-18-17(27-19(26)20-18)10-13-6-8-16(9-7-13)25-12-14-11-23(22-21-14)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,24,26)/b17-10-
InChIKeyTWFWBPAECNVTPQ-YVLHZVERSA-N
MW394.48 g/mol
LogP3.34
Rot. Bonds5

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

(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155510471) has the molecular formula C19H14N4O2S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155510471
Molecular FormulaC19H14N4O2S2
Molecular Weight394.48 g/mol
Exact Mass394.06
IUPAC Name(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C19H14N4O2S2/c24-18-17(27-19(26)20-18)10-13-6-8-16(9-7-13)25-12-14-11-23(22-21-14)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,24,26)/b17-10-
InChIKeyTWFWBPAECNVTPQ-YVLHZVERSA-N
XLogP3.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155510471) is (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TWFWBPAECNVTPQ-YVLHZVERSA-N. The full InChI is InChI=1S/C19H14N4O2S2/c24-18-17(27-19(26)20-18)10-13-6-8-16(9-7-13)25-12-14-11-23(22-21-14)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,24,26)/b17-10-.
What are the key properties of (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155510471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).