2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid

C21H19N5O5S — CID 70679459

IUPAC2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1
InChIInChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
InChIKeyCNAYNNSUTSXUJE-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.24
Rot. Bonds9

About 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid

2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid (PubChem CID 70679459) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
PubChem CID70679459
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1
InChIInChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
InChIKeyCNAYNNSUTSXUJE-UHFFFAOYSA-N
XLogP3.24
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 68610299
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68562270
2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68566832
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 71583701
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
CID 71584039
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610188
5-(2-methoxy-6-methylphenyl)-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68566675
N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
CID 44610039
4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 136592012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid (CID 70679459) is 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid is COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)O)ccc3s2)n1.
What is the InChIKey of 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid?
The InChIKey is CNAYNNSUTSXUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26).
What are the key properties of 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid?
2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid has a molecular weight of 453.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid is sourced from PubChem (CID 70679459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).