2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

C23H27N7OS — CID 71583598

IUPAC2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESCc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1
InChIInChI=1S/C23H27N7OS/c1-14-9-16(24-7-8-30(3)4)10-15(2)22(14)19-12-26-29-23(28-19)25-13-21-27-18-11-17(31)5-6-20(18)32-21/h5-6,9-12,24,31H,7-8,13H2,1-4H3,(H,25,28,29)
InChIKeyCSKKEXMNKSRGOQ-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.06
Rot. Bonds8

About 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (PubChem CID 71583598) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
PubChem CID71583598
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESCc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1
InChIInChI=1S/C23H27N7OS/c1-14-9-16(24-7-8-30(3)4)10-15(2)22(14)19-12-26-29-23(28-19)25-13-21-27-18-11-17(31)5-6-20(18)32-21/h5-6,9-12,24,31H,7-8,13H2,1-4H3,(H,25,28,29)
InChIKeyCSKKEXMNKSRGOQ-UHFFFAOYSA-N
XLogP4.06
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The IUPAC name of 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (CID 71583598) is 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is Cc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1.
What is the InChIKey of 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The InChIKey is CSKKEXMNKSRGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-14-9-16(24-7-8-30(3)4)10-15(2)22(14)19-12-26-29-23(28-19)25-13-21-27-18-11-17(31)5-6-20(18)32-21/h5-6,9-12,24,31H,7-8,13H2,1-4H3,(H,25,28,29).
What are the key properties of 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol has a molecular weight of 449.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 71583598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).