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

C24H28ClN3O7S — CID 158821119

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

[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride (PubChem CID 158821119) has the molecular formula C24H28ClN3O7S and a molecular weight of 538.02 g/mol. Its IUPAC name is [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
• PubChem CID: 158821119
• Molecular Formula: C24H28ClN3O7S
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.13
• IUPAC Name: [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
• SMILES: COc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H]([NH3+])CCC(=O)O.[Cl-]
• InChI: InChI=1S/C24H27N3O7S.ClH/c1-31-18-7-5-13(9-17(18)27-24(30)16(25)6-8-21(28)29)15-12-26-35-23(15)14-10-19(32-2)22(34-4)20(11-14)33-3;/h5,7,9-12,16H,6,8,25H2,1-4H3,(H,27,30)(H,28,29);1H/t16-;/m1./s1
• InChIKey: MIVZLXNEPPVZJY-PKLMIRHRSA-N
• XLogP: -0.07
• TPSA: 143.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride (CID 158821119) is [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride.

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

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

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

The InChIKey is MIVZLXNEPPVZJY-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H27N3O7S.ClH/c1-31-18-7-5-13(9-17(18)27-24(30)16(25)6-8-21(28)29)15-12-26-35-23(15)14-10-19(32-2)22(34-4)20(11-14)33-3;/h5,7,9-12,16H,6,8,25H2,1-4H3,(H,27,30)(H,28,29);1H/t16-;/m1./s1.

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

[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride has a molecular weight of 538.02 g/mol, XLogP of -0.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 158821119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).