methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C36H32N2O6S — CID 6668971

About methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668971) has the molecular formula C36H32N2O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6668971
• Molecular Formula: C36H32N2O6S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.20
• IUPAC Name: methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
• InChI: InChI=1S/C36H32N2O6S/c1-22-3-16-30-32(17-22)45-35(38-30)26-12-14-29(15-13-26)37-34(40)31-18-28(25-8-10-27(11-9-25)36(41)42-2)19-33(44-31)43-21-24-6-4-23(20-39)5-7-24/h3-18,28,33,39H,19-21H2,1-2H3,(H,37,40)/t28-,33+/m0/s1
• InChIKey: AKEGMSCHLLBZJS-QPQHGXMVSA-N
• XLogP: 7.12
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668971) is methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is AKEGMSCHLLBZJS-QPQHGXMVSA-N. The full InChI is InChI=1S/C36H32N2O6S/c1-22-3-16-30-32(17-22)45-35(38-30)26-12-14-29(15-13-26)37-34(40)31-18-28(25-8-10-27(11-9-25)36(41)42-2)19-33(44-31)43-21-24-6-4-23(20-39)5-7-24/h3-18,28,33,39H,19-21H2,1-2H3,(H,37,40)/t28-,33+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 620.73 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).