2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid

C23H22N2O11S2 — CID 170417572

About 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid

2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 170417572) has the molecular formula C23H22N2O11S2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
• PubChem CID: 170417572
• Molecular Formula: C23H22N2O11S2
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.07
• IUPAC Name: 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1
• InChI: InChI=1S/C23H22N2O11S2/c26-22(27)15-4-6-19-18(12-15)24-21(35-19)17-11-14-3-5-16(13-20(14)36-23(17)28)25(7-1-9-37(29,30)31)8-2-10-38(32,33)34/h3-6,11-13H,1-2,7-10H2,(H,26,27)(H,29,30,31)(H,32,33,34)
• InChIKey: IHLGOPPAMVTDJU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 205.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?

The IUPAC name of 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid (CID 170417572) is 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid.

What is the SMILES notation for 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?

The canonical SMILES for 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3cc4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4oc3=O)nc2c1.

What is the InChIKey of 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?

The InChIKey is IHLGOPPAMVTDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O11S2/c26-22(27)15-4-6-19-18(12-15)24-21(35-19)17-11-14-3-5-16(13-20(14)36-23(17)28)25(7-1-9-37(29,30)31)8-2-10-38(32,33)34/h3-6,11-13H,1-2,7-10H2,(H,26,27)(H,29,30,31)(H,32,33,34).

What are the key properties of 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid?

2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 566.57 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[bis(3-sulfopropyl)amino]-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 170417572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).