ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate

C14H12N2O3S2 — CID 2328662

IUPACethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3
InChIKeyPYFNQEMZMLMPSL-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.61
Rot. Bonds4

About ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 2328662) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
PubChem CID2328662
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Nameethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3
InChIKeyPYFNQEMZMLMPSL-UHFFFAOYSA-N
XLogP2.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
ethyl 2-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazol-4-yl]acetate
CID 80574154
ethyl 2-[2-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
CID 23998331
ethyl 2-[2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]acetate
CID 80573999
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662123
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate (CID 2328662) is ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1.
What is the InChIKey of ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is PYFNQEMZMLMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 320.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-oxo-1,2-benzothiazol-2-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2328662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).