ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate

C14H14BrClN2O2S — CID 102766129

IUPACethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)c(Br)c1)c1scnc1C
InChIInChI=1S/C14H14BrClN2O2S/c1-3-20-14(19)12(13-8(2)17-7-21-13)18-9-4-5-11(16)10(15)6-9/h4-7,12,18H,3H2,1-2H3
InChIKeyFOTDZKPDVYIXDY-UHFFFAOYSA-N
MW389.70 g/mol
LogP4.58
Rot. Bonds5

About ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate

ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate (PubChem CID 102766129) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
PubChem CID102766129
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC Nameethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)c(Br)c1)c1scnc1C
InChIInChI=1S/C14H14BrClN2O2S/c1-3-20-14(19)12(13-8(2)17-7-21-13)18-9-4-5-11(16)10(15)6-9/h4-7,12,18H,3H2,1-2H3
InChIKeyFOTDZKPDVYIXDY-UHFFFAOYSA-N
XLogP4.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate (CID 102766129) is ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate is CCOC(=O)C(Nc1ccc(Cl)c(Br)c1)c1scnc1C.
What is the InChIKey of ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
The InChIKey is FOTDZKPDVYIXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-3-20-14(19)12(13-8(2)17-7-21-13)18-9-4-5-11(16)10(15)6-9/h4-7,12,18H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate?
ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate has a molecular weight of 389.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-chloroanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 102766129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).