ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate

C14H16BrN3O2S — CID 103380476

IUPACethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-3-20-14(19)11-12(16)17-21-13(11)18(2)8-9-5-4-6-10(15)7-9/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyLBAJCGZCYXANOW-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.30
Rot. Bonds5

About ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103380476) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate
PubChem CID103380476
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Nameethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-3-20-14(19)11-12(16)17-21-13(11)18(2)8-9-5-4-6-10(15)7-9/h4-7H,3,8H2,1-2H3,(H2,16,17)
InChIKeyLBAJCGZCYXANOW-UHFFFAOYSA-N
XLogP3.30
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,2-thiazole-4-carboxylate
CID 103380609
ethyl 3-amino-5-[methyl(pyridin-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103379481
5-N-[(3-bromophenyl)methyl]-4-cyclopropyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103361490
3-amino-5-[benzyl(methyl)amino]-1,2-thiazole-4-carboxamide
CID 103381354
ethyl 3-amino-5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-1,2-thiazole-4-carboxylate
CID 103384742
3-amino-5-[benzyl(methyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103381363
ethyl 3-amino-5-[cyclohexylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103380786
methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103526608
3-amino-5-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-1,2-thiazole-4-carboxamide
CID 103383507
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524
ethyl 3-amino-5-[3-(dimethylamino)propyl-ethylamino]-1,2-thiazole-4-carboxylate
CID 103384853
5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103361892

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate (CID 103380476) is ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N(C)Cc1cccc(Br)c1.
What is the InChIKey of ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is LBAJCGZCYXANOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-3-20-14(19)11-12(16)17-21-13(11)18(2)8-9-5-4-6-10(15)7-9/h4-7H,3,8H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 370.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103380476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).