(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H13ClN2O2S2 — CID 2269248

IUPAC(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/SC(=S)N(Cc3cccnc3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClN2O2S2/c1-2-8-24-16-6-5-13(9-15(16)20)10-17-18(23)22(19(25)26-17)12-14-4-3-7-21-11-14/h1,3-7,9-11H,8,12H2/b17-10+
InChIKeyAHOOHOVKNSNYAH-LICLKQGHSA-N
MW400.91 g/mol
LogP4.15
Rot. Bonds5

About (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2269248) has the molecular formula C19H13ClN2O2S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2269248
Molecular FormulaC19H13ClN2O2S2
Molecular Weight400.91 g/mol
Exact Mass400.01
IUPAC Name(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/SC(=S)N(Cc3cccnc3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClN2O2S2/c1-2-8-24-16-6-5-13(9-15(16)20)10-17-18(23)22(19(25)26-17)12-14-4-3-7-21-11-14/h1,3-7,9-11H,8,12H2/b17-10+
InChIKeyAHOOHOVKNSNYAH-LICLKQGHSA-N
XLogP4.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 86206555
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126095875
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014820
5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2928303
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2285047
(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046856
(5Z)-3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2177910
3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2930084
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74517166
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910810
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4592732
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2269248) is (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2/SC(=S)N(Cc3cccnc3)C2=O)cc1Cl.
What is the InChIKey of (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AHOOHOVKNSNYAH-LICLKQGHSA-N. The full InChI is InChI=1S/C19H13ClN2O2S2/c1-2-8-24-16-6-5-13(9-15(16)20)10-17-18(23)22(19(25)26-17)12-14-4-3-7-21-11-14/h1,3-7,9-11H,8,12H2/b17-10+.
What are the key properties of (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.91 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2269248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).