2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

C20H17N5O2S — CID 59837815

IUPAC2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)O)cs3)nnc2c1
InChIInChI=1S/C20H17N5O2S/c1-10-5-4-6-11(2)16(10)13-7-12(3)17-14(8-13)24-25-19(22-17)23-20-21-15(9-28-20)18(26)27/h4-9H,1-3H3,(H,26,27)(H,21,22,23,25)
InChIKeyKKUZMRXNQNZPSH-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.52
Rot. Bonds4

About 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 59837815) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID59837815
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)O)cs3)nnc2c1
InChIInChI=1S/C20H17N5O2S/c1-10-5-4-6-11(2)16(10)13-7-12(3)17-14(8-13)24-25-19(22-17)23-20-21-15(9-28-20)18(26)27/h4-9H,1-3H3,(H,26,27)(H,21,22,23,25)
InChIKeyKKUZMRXNQNZPSH-UHFFFAOYSA-N
XLogP4.52
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 59837707
4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
CID 143121892
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890
2-[(3-methylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569053
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
N-(2,3-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506209
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 59837652
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 59837815) is 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)O)cs3)nnc2c1.
What is the InChIKey of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KKUZMRXNQNZPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-10-5-4-6-11(2)16(10)13-7-12(3)17-14(8-13)24-25-19(22-17)23-20-21-15(9-28-20)18(26)27/h4-9H,1-3H3,(H,26,27)(H,21,22,23,25).
What are the key properties of 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59837815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).