2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide

C24H26ClN7O2S — CID 143121723

About 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide

2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 143121723) has the molecular formula C24H26ClN7O2S and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide
• PubChem CID: 143121723
• Molecular Formula: C24H26ClN7O2S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(NC3NC(C(=O)NCCN4CCCC4)=CS3)nc12
• InChI: InChI=1S/C24H26ClN7O2S/c1-14-10-15(17-12-16(33)4-5-18(17)25)11-19-21(14)28-23(31-30-19)29-24-27-20(13-35-24)22(34)26-6-9-32-7-2-3-8-32/h4-5,10-13,24,27,33H,2-3,6-9H2,1H3,(H,26,34)(H,28,29,31)
• InChIKey: YQKJZXPSPHQGKG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 115.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide (CID 143121723) is 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(NC3NC(C(=O)NCCN4CCCC4)=CS3)nc12.

What is the InChIKey of 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide?

The InChIKey is YQKJZXPSPHQGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2S/c1-14-10-15(17-12-16(33)4-5-18(17)25)11-19-21(14)28-23(31-30-19)29-24-27-20(13-35-24)22(34)26-6-9-32-7-2-3-8-32/h4-5,10-13,24,27,33H,2-3,6-9H2,1H3,(H,26,34)(H,28,29,31).

What are the key properties of 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide?

2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143121723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).