(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C33H30N2O7S — CID 6668997

About (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668997) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6668997
• Molecular Formula: C33H30N2O7S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.18
• IUPAC Name: (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C4=C[C@H](c5coc6ccccc6c5=O)C[C@H](OCCOCCO)O4)cc3)sc2c1
• InChI: InChI=1S/C33H30N2O7S/c1-20-6-11-26-29(16-20)43-33(35-26)21-7-9-23(10-8-21)34-32(38)28-17-22(18-30(42-28)40-15-14-39-13-12-36)25-19-41-27-5-3-2-4-24(27)31(25)37/h2-11,16-17,19,22,30,36H,12-15,18H2,1H3,(H,34,38)/t22-,30+/m0/s1
• InChIKey: MOVPOMAFPSTWIP-SMSORMJASA-N
• XLogP: 5.76
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668997) is (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4=C[C@H](c5coc6ccccc6c5=O)C[C@H](OCCOCCO)O4)cc3)sc2c1.

What is the InChIKey of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is MOVPOMAFPSTWIP-SMSORMJASA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-20-6-11-26-29(16-20)43-33(35-26)21-7-9-23(10-8-21)34-32(38)28-17-22(18-30(42-28)40-15-14-39-13-12-36)25-19-41-27-5-3-2-4-24(27)31(25)37/h2-11,16-17,19,22,30,36H,12-15,18H2,1H3,(H,34,38)/t22-,30+/m0/s1.

What are the key properties of (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).