(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide

C21H19ClN6O6S2 — CID 130388545

About (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide

(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide (PubChem CID 130388545) has the molecular formula C21H19ClN6O6S2 and a molecular weight of 551.01 g/mol. Its IUPAC name is (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide.

Molecular Properties

• Compound Name: (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide
• PubChem CID: 130388545
• Molecular Formula: C21H19ClN6O6S2
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.05
• IUPAC Name: (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide
• SMILES: COC1=NC(c2nnc(NS(=O)(=O)C[C@H](OC)c3ncc(Cl)s3)n2-c2c(O)cccc2OC)=C=C=C1
• InChI: InChI=1S/C21H19ClN6O6S2/c1-32-14-8-5-7-13(29)18(14)28-19(12-6-4-9-17(24-12)34-3)25-26-21(28)27-36(30,31)11-15(33-2)20-23-10-16(22)35-20/h5,7-10,15,29H,11H2,1-3H3,(H,26,27)/t15-/m0/s1
• InChIKey: GRFZJGRHZJBWGP-HNNXBMFYSA-N
• XLogP: 2.93
• TPSA: 150.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide?

The IUPAC name of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide (CID 130388545) is (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide.

What is the SMILES notation for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide?

The canonical SMILES for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide is COC1=NC(c2nnc(NS(=O)(=O)C[C@H](OC)c3ncc(Cl)s3)n2-c2c(O)cccc2OC)=C=C=C1.

What is the InChIKey of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide?

The InChIKey is GRFZJGRHZJBWGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClN6O6S2/c1-32-14-8-5-7-13(29)18(14)28-19(12-6-4-9-17(24-12)34-3)25-26-21(28)27-36(30,31)11-15(33-2)20-23-10-16(22)35-20/h5,7-10,15,29H,11H2,1-3H3,(H,26,27)/t15-/m0/s1.

What are the key properties of (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide?

(2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide has a molecular weight of 551.01 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-chloro-1,3-thiazol-2-yl)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 130388545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).