methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate

C17H19BrN2O3S — CID 78885091

IUPACmethyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cc1csc(-c2cccc(Br)c2)n1)C(C)C
InChIInChI=1S/C17H19BrN2O3S/c1-11(2)20(9-16(22)23-3)15(21)8-14-10-24-17(19-14)12-5-4-6-13(18)7-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyCJIGIBNLWHWBEB-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate

methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate (PubChem CID 78885091) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
PubChem CID78885091
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Namemethyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cc1csc(-c2cccc(Br)c2)n1)C(C)C
InChIInChI=1S/C17H19BrN2O3S/c1-11(2)20(9-16(22)23-3)15(21)8-14-10-24-17(19-14)12-5-4-6-13(18)7-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyCJIGIBNLWHWBEB-UHFFFAOYSA-N
XLogP3.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 78884785
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580499
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-cyclopentyl-N-propan-2-ylacetamide
CID 56517769
methyl 2-[propan-2-yl-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetate
CID 78878085
methyl 2-[methyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 119040994
methyl 2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 112831071
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511692
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602656
3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
CID 119111004
[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate (CID 78885091) is methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)Cc1csc(-c2cccc(Br)c2)n1)C(C)C.
What is the InChIKey of methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate?
The InChIKey is CJIGIBNLWHWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-11(2)20(9-16(22)23-3)15(21)8-14-10-24-17(19-14)12-5-4-6-13(18)7-12/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate has a molecular weight of 411.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 78885091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).