ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate

C15H18Br2N2O3S — CID 141162642

IUPACethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2C(C=C(Br)Br)C2(C)C)n1
InChIInChI=1S/C15H18Br2N2O3S/c1-4-22-11(20)5-8-7-23-14(18-8)19-13(21)12-9(6-10(16)17)15(12,2)3/h6-7,9,12H,4-5H2,1-3H3,(H,18,19,21)
InChIKeySSENKSMWQYINNM-UHFFFAOYSA-N
MW466.20 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 141162642) has the molecular formula C15H18Br2N2O3S and a molecular weight of 466.20 g/mol. Its IUPAC name is ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID141162642
Molecular FormulaC15H18Br2N2O3S
Molecular Weight466.20 g/mol
Exact Mass463.94
IUPAC Nameethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2C(C=C(Br)Br)C2(C)C)n1
InChIInChI=1S/C15H18Br2N2O3S/c1-4-22-11(20)5-8-7-23-14(18-8)19-13(21)12-9(6-10(16)17)15(12,2)3/h6-7,9,12H,4-5H2,1-3H3,(H,18,19,21)
InChIKeySSENKSMWQYINNM-UHFFFAOYSA-N
XLogP4.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 141162642) is ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2C(C=C(Br)Br)C2(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SSENKSMWQYINNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2O3S/c1-4-22-11(20)5-8-7-23-14(18-8)19-13(21)12-9(6-10(16)17)15(12,2)3/h6-7,9,12H,4-5H2,1-3H3,(H,18,19,21).
What are the key properties of ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 466.20 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 141162642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).