ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate

C14H13N3O2S2 — CID 107806769

IUPACethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C14H13N3O2S2/c1-2-19-13(18)6-10-7-20-14(17-10)16-9-3-4-11-12(5-9)21-8-15-11/h3-5,7-8H,2,6H2,1H3,(H,16,17)
InChIKeyWARWIVUSABYUSR-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 107806769) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
PubChem CID107806769
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Nameethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C14H13N3O2S2/c1-2-19-13(18)6-10-7-20-14(17-10)16-9-3-4-11-12(5-9)21-8-15-11/h3-5,7-8H,2,6H2,1H3,(H,16,17)
InChIKeyWARWIVUSABYUSR-UHFFFAOYSA-N
XLogP3.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-(4-propylanilino)-1,3-thiazol-4-yl]acetate
CID 80574423
ethyl 2-[2-(3-bromo-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 107580572
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
methyl 2-[2-(1,3-benzothiazole-6-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 9166067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate (CID 107806769) is ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is WARWIVUSABYUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-2-19-13(18)6-10-7-20-14(17-10)16-9-3-4-11-12(5-9)21-8-15-11/h3-5,7-8H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 319.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 107806769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).