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

C15H16BrN3O4S2 — CID 47061733

IUPACethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)nc1C
InChIInChI=1S/C15H16BrN3O4S2/c1-4-23-14(22)12-8(2)17-15(25-12)18-11(20)7-19(3)13(21)9-5-6-10(16)24-9/h5-6H,4,7H2,1-3H3,(H,17,18,20)
InChIKeyPJBQAVOHENFRIE-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.16
Rot. Bonds6

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

ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 47061733) has the molecular formula C15H16BrN3O4S2 and a molecular weight of 446.35 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID47061733
Molecular FormulaC15H16BrN3O4S2
Molecular Weight446.35 g/mol
Exact Mass444.98
IUPAC Nameethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)nc1C
InChIInChI=1S/C15H16BrN3O4S2/c1-4-23-14(22)12-8(2)17-15(25-12)18-11(20)7-19(3)13(21)9-5-6-10(16)24-9/h5-6H,4,7H2,1-3H3,(H,17,18,20)
InChIKeyPJBQAVOHENFRIE-UHFFFAOYSA-N
XLogP3.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155
5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 52671880
5-bromo-N-methyl-N-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 47278626
5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide
CID 78897648
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[(5-ethylthiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1244006
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240
5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1126047
ethyl 2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17192519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 47061733) is ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)nc1C.
What is the InChIKey of ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PJBQAVOHENFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S2/c1-4-23-14(22)12-8(2)17-15(25-12)18-11(20)7-19(3)13(21)9-5-6-10(16)24-9/h5-6H,4,7H2,1-3H3,(H,17,18,20).
What are the key properties of ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 446.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47061733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).