ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate

C13H13BrN2O3S — CID 82861980

IUPACethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-12(17)10-7-20-13(16-10)15-8-4-5-9(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyVBDAPDUZZMAJRC-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.83
Rot. Bonds5

About ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate (PubChem CID 82861980) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
PubChem CID82861980
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Nameethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-12(17)10-7-20-13(16-10)15-8-4-5-9(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyVBDAPDUZZMAJRC-UHFFFAOYSA-N
XLogP3.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(2,6-dibromo-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 80567895
ethyl 2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 78919756
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
CID 107794704
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
ethyl 2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxylate
CID 80568988
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 104850151
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate (CID 82861980) is ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(Br)c(OC)c2)n1.
What is the InChIKey of ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is VBDAPDUZZMAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-3-19-12(17)10-7-20-13(16-10)15-8-4-5-9(14)11(6-8)18-2/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82861980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).