ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate

C29H33ClN4O5S — CID 122653444

About ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 122653444) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 122653444
• Molecular Formula: C29H33ClN4O5S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.19
• IUPAC Name: ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1ccc2c(nnn2C)c1Cl
• InChI: InChI=1S/C29H33ClN4O5S/c1-5-38-27(35)15-23(22-12-13-24-29(28(22)30)31-32-33(24)4)20-11-10-18(2)21(14-20)17-34-16-19(3)39-25-8-6-7-9-26(25)40(34,36)37/h6-14,19,23,36-37H,5,15-17H2,1-4H3
• InChIKey: DUVVVWQRERNQKG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate (CID 122653444) is ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1ccc2c(nnn2C)c1Cl.

What is the InChIKey of ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is DUVVVWQRERNQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c1-5-38-27(35)15-23(22-12-13-24-29(28(22)30)31-32-33(24)4)20-11-10-18(2)21(14-20)17-34-16-19(3)39-25-8-6-7-9-26(25)40(34,36)37/h6-14,19,23,36-37H,5,15-17H2,1-4H3.

What are the key properties of ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate?

ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 585.13 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-chloro-1-methylbenzotriazol-5-yl)-3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 122653444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).