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

C26H21N3O4S — CID 118729075

IUPAC[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc2cc(C(C)c3nc4s/c(=C\c5ccccc5OC(C)=O)c(=O)n4n3)ccc2c1
InChIInChI=1S/C26H21N3O4S/c1-15(17-8-9-19-13-21(32-3)11-10-18(19)12-17)24-27-26-29(28-24)25(31)23(34-26)14-20-6-4-5-7-22(20)33-16(2)30/h4-15H,1-3H3/b23-14-
InChIKeyNTQBTQPPJBRHPF-UCQKPKSFSA-N
MW471.54 g/mol
LogP3.94
Rot. Bonds5

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

[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 118729075) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
PubChem CID118729075
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESCOc1ccc2cc(C(C)c3nc4s/c(=C\c5ccccc5OC(C)=O)c(=O)n4n3)ccc2c1
InChIInChI=1S/C26H21N3O4S/c1-15(17-8-9-19-13-21(32-3)11-10-18(19)12-17)24-27-26-29(28-24)25(31)23(34-26)14-20-6-4-5-7-22(20)33-16(2)30/h4-15H,1-3H3/b23-14-
InChIKeyNTQBTQPPJBRHPF-UCQKPKSFSA-N
XLogP3.94
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 118729075) is [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccccc5OC(C)=O)c(=O)n4n3)ccc2c1.
What is the InChIKey of [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The InChIKey is NTQBTQPPJBRHPF-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-15(17-8-9-19-13-21(32-3)11-10-18(19)12-17)24-27-26-29(28-24)25(31)23(34-26)14-20-6-4-5-7-22(20)33-16(2)30/h4-15H,1-3H3/b23-14-.
What are the key properties of [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
[2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 471.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 118729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).