[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

C24H30ClN3O5S — CID 158967705

About [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 158967705) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
• PubChem CID: 158967705
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
• SMILES: COc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])C(C)C.[Cl-]
• InChI: InChI=1S/C24H29N3O5S.ClH/c1-13(2)21(25)24(28)27-17-9-14(7-8-18(17)29-3)16-12-26-33-23(16)15-10-19(30-4)22(32-6)20(11-15)31-5;/h7-13,21H,25H2,1-6H3,(H,27,28);1H/t21-;/m0./s1
• InChIKey: GYSSJXJVOZDEME-BOXHHOBZSA-N
• XLogP: 0.72
• TPSA: 106.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The IUPAC name of [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 158967705) is [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

What is the SMILES notation for [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The canonical SMILES for [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is COc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H]([NH3+])C(C)C.[Cl-].

What is the InChIKey of [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The InChIKey is GYSSJXJVOZDEME-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29N3O5S.ClH/c1-13(2)21(25)24(28)27-17-9-14(7-8-18(17)29-3)16-12-26-33-23(16)15-10-19(30-4)22(32-6)20(11-15)31-5;/h7-13,21H,25H2,1-6H3,(H,27,28);1H/t21-;/m0./s1.

What are the key properties of [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 508.04 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 158967705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).