3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C27H28N4O5S — CID 118169953

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 118169953) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 118169953
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H28N4O5S/c1-17-8-9-19(22(15-26(32)33)21-10-11-23-27(18(21)2)28-29-30(23)3)14-20(17)16-31-12-13-36-24-6-4-5-7-25(24)37(31,34)35/h4-11,14,22H,12-13,15-16H2,1-3H3,(H,32,33)
• InChIKey: NLWYXGJADHXGKC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 118169953) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CCOc2ccccc2S1(=O)=O.

What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The InChIKey is NLWYXGJADHXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17-8-9-19(22(15-26(32)33)21-10-11-23-27(18(21)2)28-29-30(23)3)14-20(17)16-31-12-13-36-24-6-4-5-7-25(24)37(31,34)35/h4-11,14,22H,12-13,15-16H2,1-3H3,(H,32,33).

What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 520.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118169953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).