(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO5S2 — CID 2226751

IUPAC(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H20ClNO5S2/c1-25-14-4-6-15(7-5-14)27-8-3-9-28-19-16(22)10-13(11-17(19)26-2)12-18-20(24)23-21(29)30-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,29)/b18-12+
InChIKeyJFASZUGEABMNLY-LDADJPATSA-N
MW465.98 g/mol
LogP4.69
Rot. Bonds9

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

(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2226751) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2226751
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)NC3=O)cc2OC)cc1
InChIInChI=1S/C21H20ClNO5S2/c1-25-14-4-6-15(7-5-14)27-8-3-9-28-19-16(22)10-13(11-17(19)26-2)12-18-20(24)23-21(29)30-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,29)/b18-12+
InChIKeyJFASZUGEABMNLY-LDADJPATSA-N
XLogP4.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907356
(5Z)-5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234797
(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230636
5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3365566
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 29057533
(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498444
5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896076
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128456

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2226751) is (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OCCCOc2c(Cl)cc(/C=C3/SC(=S)NC3=O)cc2OC)cc1.
What is the InChIKey of (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JFASZUGEABMNLY-LDADJPATSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c1-25-14-4-6-15(7-5-14)27-8-3-9-28-19-16(22)10-13(11-17(19)26-2)12-18-20(24)23-21(29)30-18/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,24,29)/b18-12+.
What are the key properties of (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.98 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2226751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).