2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

C21H17N5O7S2 — CID 90808927

About 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 90808927) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 90808927
• Molecular Formula: C21H17N5O7S2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.06
• IUPAC Name: 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1
• InChI: InChI=1S/C21H17N5O7S2/c27-17(25-20-23-12(8-35-20)19(29)30)13(6-11-7-34-9-22-11)26-18(28)16(24-21(26)31)10-1-2-14-15(5-10)33-4-3-32-14/h1-2,5,7-9,13,28H,3-4,6H2,(H,24,31)(H,29,30)(H,23,25,27)/t13-/m0/s1
• InChIKey: PBDQJTIUHWRWAG-ZDUSSCGKSA-N
• XLogP: 2.35
• TPSA: 168.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 90808927) is 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)[C@H](Cc2cscn2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1.

What is the InChIKey of 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is PBDQJTIUHWRWAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c27-17(25-20-23-12(8-35-20)19(29)30)13(6-11-7-34-9-22-11)26-18(28)16(24-21(26)31)10-1-2-14-15(5-10)33-4-3-32-14/h1-2,5,7-9,13,28H,3-4,6H2,(H,24,31)(H,29,30)(H,23,25,27)/t13-/m0/s1.

What are the key properties of 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid?

2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 515.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90808927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).