(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

C18H13N3O3S — CID 16560789

IUPAC(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C18H13N3O3S/c1-23-16-8-12(10-19)5-6-15(16)24-17(22)9-13-11-25-18(21-13)14-4-2-3-7-20-14/h2-8,11H,9H2,1H3
InChIKeySQECCWQGZMVYMV-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.23
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 16560789) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID16560789
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCOc1cc(C#N)ccc1OC(=O)Cc1csc(-c2ccccn2)n1
InChIInChI=1S/C18H13N3O3S/c1-23-16-8-12(10-19)5-6-15(16)24-17(22)9-13-11-25-18(21-13)14-4-2-3-7-20-14/h2-8,11H,9H2,1H3
InChIKeySQECCWQGZMVYMV-UHFFFAOYSA-N
XLogP3.23
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.23
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

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
N-(4,5-dimethoxy-2-methylphenyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 26771720
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 32735530
methyl 3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzoate
CID 30786002
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
CID 42489484
N-(5-chloro-2-methoxyphenyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 26720081
N-[(2-methoxyphenyl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17435695
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 33163824
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 16564283
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 25477825
3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 30767545

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (CID 16560789) is (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is COc1cc(C#N)ccc1OC(=O)Cc1csc(-c2ccccn2)n1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is SQECCWQGZMVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-23-16-8-12(10-19)5-6-15(16)24-17(22)9-13-11-25-18(21-13)14-4-2-3-7-20-14/h2-8,11H,9H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 351.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 16560789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).