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

C21H19N5O4S — CID 44610038

IUPAC2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cnnc(N(CC(=O)O)Cc2nc3ccccc3s2)n1
InChIInChI=1S/C21H19N5O4S/c1-29-15-7-5-8-16(30-2)20(15)14-10-22-25-21(24-14)26(12-19(27)28)11-18-23-13-6-3-4-9-17(13)31-18/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyQCKKLVPYSXAAMR-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.26
Rot. Bonds8

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

2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid (PubChem CID 44610038) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid
PubChem CID44610038
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cnnc(N(CC(=O)O)Cc2nc3ccccc3s2)n1
InChIInChI=1S/C21H19N5O4S/c1-29-15-7-5-8-16(30-2)20(15)14-10-22-25-21(24-14)26(12-19(27)28)11-18-23-13-6-3-4-9-17(13)31-18/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyQCKKLVPYSXAAMR-UHFFFAOYSA-N
XLogP3.26
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

{[2-({[5-(2,6-Dimethoxyphenyl)-1,2,4-Triazin-3-Yl]amino}methyl)-1,3-Benzothiazol-5-Yl]oxy}acetic Acid
CID 70679459
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 71573874
5-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 25376933
5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine
CID 44609883
5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563127
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68563280
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68564294
5-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-methyl-1,2,4-triazin-3-amine
CID 68564912
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine
CID 68565251
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-6-ol
CID 68566113
N-[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]acetamide
CID 68568373

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid (CID 44610038) is 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid is COc1cccc(OC)c1-c1cnnc(N(CC(=O)O)Cc2nc3ccccc3s2)n1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid?
The InChIKey is QCKKLVPYSXAAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-29-15-7-5-8-16(30-2)20(15)14-10-22-25-21(24-14)26(12-19(27)28)11-18-23-13-6-3-4-9-17(13)31-18/h3-10H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid?
2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid has a molecular weight of 437.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid is sourced from PubChem (CID 44610038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).