[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate

C17H18BrN3O4S — CID 31207203

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CNC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C17H18BrN3O4S/c1-3-21(11(2)22)17-20-14(10-26-17)9-25-15(23)8-19-16(24)12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)
InChIKeyDTMSJEIDWKETJA-UHFFFAOYSA-N
MW440.32 g/mol
LogP2.75
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 31207203) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate
PubChem CID31207203
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CNC(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C17H18BrN3O4S/c1-3-21(11(2)22)17-20-14(10-26-17)9-25-15(23)8-19-16(24)12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)
InChIKeyDTMSJEIDWKETJA-UHFFFAOYSA-N
XLogP2.75
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate (CID 31207203) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate is CCN(C(C)=O)c1nc(COC(=O)CNC(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is DTMSJEIDWKETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-3-21(11(2)22)17-20-14(10-26-17)9-25-15(23)8-19-16(24)12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,24).
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 440.32 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31207203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).