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

C21H20ClNO5S2 — CID 2230636

IUPAC(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(OCCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)c1
InChIInChI=1S/C21H20ClNO5S2/c1-25-14-5-3-6-15(12-14)27-7-4-8-28-19-16(22)9-13(10-17(19)26-2)11-18-20(24)23-21(29)30-18/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24,29)/b18-11-
InChIKeyNCDCTCHQXHVGFZ-WQRHYEAKSA-N
MW465.98 g/mol
LogP4.69
Rot. Bonds9

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

(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2230636) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2230636
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(OCCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)c1
InChIInChI=1S/C21H20ClNO5S2/c1-25-14-5-3-6-15(12-14)27-7-4-8-28-19-16(22)9-13(10-17(19)26-2)11-18-20(24)23-21(29)30-18/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24,29)/b18-11-
InChIKeyNCDCTCHQXHVGFZ-WQRHYEAKSA-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

(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226751
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
(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-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3365566
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906828
(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
5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5161552
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5094391
(5E)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234810
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2230636) is (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(OCCCOc2c(Cl)cc(/C=C3\SC(=S)NC3=O)cc2OC)c1.
What is the InChIKey of (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NCDCTCHQXHVGFZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c1-25-14-5-3-6-15(12-14)27-7-4-8-28-19-16(22)9-13(10-17(19)26-2)11-18-20(24)23-21(29)30-18/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,23,24,29)/b18-11-.
What are the key properties of (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-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 (5Z)-5-[[3-chloro-5-methoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2230636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).