(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C22H21ClN2O4S — CID 5350253

IUPAC(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESC=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(N)=NC2=O)c(OC)c1
InChIInChI=1S/C22H21ClN2O4S/c1-3-4-14-5-7-18(19(11-14)27-2)29-10-9-28-17-8-6-16(23)12-15(17)13-20-21(26)25-22(24)30-20/h3,5-8,11-13H,1,4,9-10H2,2H3,(H2,24,25,26)/b20-13-
InChIKeySPBUDTKIXORSDK-MOSHPQCFSA-N
MW444.94 g/mol
LogP4.46
Rot. Bonds9

About (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 5350253) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID5350253
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESC=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(N)=NC2=O)c(OC)c1
InChIInChI=1S/C22H21ClN2O4S/c1-3-4-14-5-7-18(19(11-14)27-2)29-10-9-28-17-8-6-16(23)12-15(17)13-20-21(26)25-22(24)30-20/h3,5-8,11-13H,1,4,9-10H2,2H3,(H2,24,25,26)/b20-13-
InChIKeySPBUDTKIXORSDK-MOSHPQCFSA-N
XLogP4.46
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218
(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277643
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198722
(5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25246707
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2284434
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 5350253) is (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(N)=NC2=O)c(OC)c1.
What is the InChIKey of (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is SPBUDTKIXORSDK-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-3-4-14-5-7-18(19(11-14)27-2)29-10-9-28-17-8-6-16(23)12-15(17)13-20-21(26)25-22(24)30-20/h3,5-8,11-13H,1,4,9-10H2,2H3,(H2,24,25,26)/b20-13-.
What are the key properties of (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 444.94 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-chloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5350253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).