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

C25H19N5O8S — CID 90780666

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

2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 90780666) has the molecular formula C25H19N5O8S and a molecular weight of 549.52 g/mol. Its IUPAC name is 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 90780666
• Molecular Formula: C25H19N5O8S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.10
• IUPAC Name: 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(NC(=O)[C@H](Cc2ccc3ocnc3c2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1
• InChI: InChI=1S/C25H19N5O8S/c31-21(29-24-27-15(10-39-24)23(33)34)16(8-12-1-3-17-14(7-12)26-11-38-17)30-22(32)20(28-25(30)35)13-2-4-18-19(9-13)37-6-5-36-18/h1-4,7,9-11,16,32H,5-6,8H2,(H,28,35)(H,33,34)(H,27,29,31)/t16-/m0/s1
• InChIKey: MPJWKKZFGYZCSZ-INIZCTEOSA-N
• XLogP: 3.04
• TPSA: 181.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid (CID 90780666) is 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)[C@H](Cc2ccc3ocnc3c2)n2c(O)c(-c3ccc4c(c3)OCCO4)[nH]c2=O)n1.

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

The InChIKey is MPJWKKZFGYZCSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19N5O8S/c31-21(29-24-27-15(10-39-24)23(33)34)16(8-12-1-3-17-14(7-12)26-11-38-17)30-22(32)20(28-25(30)35)13-2-4-18-19(9-13)37-6-5-36-18/h1-4,7,9-11,16,32H,5-6,8H2,(H,28,35)(H,33,34)(H,27,29,31)/t16-/m0/s1.

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

2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 549.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-(1,3-benzoxazol-5-yl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]propanoyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90780666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).