methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate

C14H13BrN4O4S2 — CID 24890286

IUPACmethyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate
SMILESCOC(=O)CNc1nc2c(Br)c3nc(NCC(=O)OC)sc3cc2s1
InChIInChI=1S/C14H13BrN4O4S2/c1-22-8(20)4-16-13-18-11-6(24-13)3-7-12(10(11)15)19-14(25-7)17-5-9(21)23-2/h3H,4-5H2,1-2H3,(H,16,18)(H,17,19)
InChIKeySJVWHBYRNAZGMA-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate

methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate (PubChem CID 24890286) has the molecular formula C14H13BrN4O4S2 and a molecular weight of 445.32 g/mol. Its IUPAC name is methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate
PubChem CID24890286
Molecular FormulaC14H13BrN4O4S2
Molecular Weight445.32 g/mol
Exact Mass443.96
IUPAC Namemethyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate
SMILESCOC(=O)CNc1nc2c(Br)c3nc(NCC(=O)OC)sc3cc2s1
InChIInChI=1S/C14H13BrN4O4S2/c1-22-8(20)4-16-13-18-11-6(24-13)3-7-12(10(11)15)19-14(25-7)17-5-9(21)23-2/h3H,4-5H2,1-2H3,(H,16,18)(H,17,19)
InChIKeySJVWHBYRNAZGMA-UHFFFAOYSA-N
XLogP2.84
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220
methyl 2-[(2-amino-6-bromopyrimidin-4-yl)amino]acetate
CID 131213825
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
6-bromo-N,4-diethyl-1,3-benzothiazol-2-amine
CID 82549434
methyl 2-[[6-(2,2-dimethylpropylamino)-2-methylpyrimidin-4-yl]amino]acetate
CID 115266860
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 19213613
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate (CID 24890286) is methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate is COC(=O)CNc1nc2c(Br)c3nc(NCC(=O)OC)sc3cc2s1.
What is the InChIKey of methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate?
The InChIKey is SJVWHBYRNAZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4S2/c1-22-8(20)4-16-13-18-11-6(24-13)3-7-12(10(11)15)19-14(25-7)17-5-9(21)23-2/h3H,4-5H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate?
methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate has a molecular weight of 445.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate is sourced from PubChem (CID 24890286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).