[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

C20H15N3O3S — CID 19256379

IUPAC[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(Cc4ccccc4)nn3c2=O)c1
InChIInChI=1S/C20H15N3O3S/c1-13(24)26-16-9-5-8-15(10-16)11-17-19(25)23-20(27-17)21-18(22-23)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3/b17-11-
InChIKeyFUDNTRWGMKXWOC-BOPFTXTBSA-N
MW377.43 g/mol
LogP2.21
Rot. Bonds4

About [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (PubChem CID 19256379) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
PubChem CID19256379
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=c2\sc3nc(Cc4ccccc4)nn3c2=O)c1
InChIInChI=1S/C20H15N3O3S/c1-13(24)26-16-9-5-8-15(10-16)11-17-19(25)23-20(27-17)21-18(22-23)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3/b17-11-
InChIKeyFUDNTRWGMKXWOC-BOPFTXTBSA-N
XLogP2.21
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
CID 750781
(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6527502
[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6517619
[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 2139152
(5Z)-2-methyl-5-[(3-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256152
(5Z)-2-benzyl-5-[(2-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256355
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852940

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (CID 19256379) is [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=c2\sc3nc(Cc4ccccc4)nn3c2=O)c1.
What is the InChIKey of [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
The InChIKey is FUDNTRWGMKXWOC-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-13(24)26-16-9-5-8-15(10-16)11-17-19(25)23-20(27-17)21-18(22-23)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3/b17-11-.
What are the key properties of [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?
[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate has a molecular weight of 377.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 19256379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).