methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

C24H21N5O7S — CID 91100710

About methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 91100710) has the molecular formula C24H21N5O7S and a molecular weight of 523.53 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 91100710
• Molecular Formula: C24H21N5O7S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.12
• IUPAC Name: methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)[C@H](Cc2cccnc2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1
• InChI: InChI=1S/C24H21N5O7S/c1-34-22(32)15-12-37-23(26-15)28-20(30)16(9-13-3-2-6-25-11-13)29-21(31)19(27-24(29)33)14-4-5-17-18(10-14)36-8-7-35-17/h2-6,10-12,16,31H,7-9H2,1H3,(H,27,33)(H,26,28,30)/t16-/m0/s1
• InChIKey: SSPQAJRZDUCXRQ-INIZCTEOSA-N
• XLogP: 2.38
• TPSA: 157.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate (CID 91100710) is methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)[C@H](Cc2cccnc2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1.

What is the InChIKey of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is SSPQAJRZDUCXRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N5O7S/c1-34-22(32)15-12-37-23(26-15)28-20(30)16(9-13-3-2-6-25-11-13)29-21(31)19(27-24(29)33)14-4-5-17-18(10-14)36-8-7-35-17/h2-6,10-12,16,31H,7-9H2,1H3,(H,27,33)(H,26,28,30)/t16-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-pyridin-3-ylpropanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91100710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).