[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate

C23H18ClN3O4S — CID 5268962

IUPAC[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=c2sc3nc(C=Cc4ccc(Cl)cc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C23H18ClN3O4S/c1-3-30-19-12-16(6-10-18(19)31-14(2)28)13-20-22(29)27-23(32-20)25-21(26-27)11-7-15-4-8-17(24)9-5-15/h4-13H,3H2,1-2H3
InChIKeyLMOCZCIBFZFVRD-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.85
Rot. Bonds6

About [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate

[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate (PubChem CID 5268962) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate
PubChem CID5268962
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(C=c2sc3nc(C=Cc4ccc(Cl)cc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C23H18ClN3O4S/c1-3-30-19-12-16(6-10-18(19)31-14(2)28)13-20-22(29)27-23(32-20)25-21(26-27)11-7-15-4-8-17(24)9-5-15/h4-13H,3H2,1-2H3
InChIKeyLMOCZCIBFZFVRD-UHFFFAOYSA-N
XLogP3.85
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816560
(5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318394
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838103
[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6523173
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 1157543
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838068
[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6533207
[2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 5113977
[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 34312443
[3-[(E)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 18816456
(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430890

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate?
The IUPAC name of [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate (CID 5268962) is [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate?
The canonical SMILES for [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate is CCOc1cc(C=c2sc3nc(C=Cc4ccc(Cl)cc4)nn3c2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate?
The InChIKey is LMOCZCIBFZFVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-3-30-19-12-16(6-10-18(19)31-14(2)28)13-20-22(29)27-23(32-20)25-21(26-27)11-7-15-4-8-17(24)9-5-15/h4-13H,3H2,1-2H3.
What are the key properties of [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate?
[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate has a molecular weight of 467.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-chlorophenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 5268962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).