ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C16H15N3O6S2 — CID 2972885

IUPACethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15N3O6S2/c1-2-25-14(21)7-10-9-26-16(17-10)18-13(20)8-19-15(22)11-5-3-4-6-12(11)27(19,23)24/h3-6,9H,2,7-8H2,1H3,(H,17,18,20)
InChIKeyALOVEIZGNXVYOU-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.03
Rot. Bonds6

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

ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2972885) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2972885
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC Nameethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15N3O6S2/c1-2-25-14(21)7-10-9-26-16(17-10)18-13(20)8-19-15(22)11-5-3-4-6-12(11)27(19,23)24/h3-6,9H,2,7-8H2,1H3,(H,17,18,20)
InChIKeyALOVEIZGNXVYOU-UHFFFAOYSA-N
XLogP1.03
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2972885) is ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ALOVEIZGNXVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c1-2-25-14(21)7-10-9-26-16(17-10)18-13(20)8-19-15(22)11-5-3-4-6-12(11)27(19,23)24/h3-6,9H,2,7-8H2,1H3,(H,17,18,20).
What are the key properties of ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 409.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2972885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).