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

C26H25FN4O5S — CID 118170616

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3CCOc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C26H25FN4O5S/c1-16-19(8-10-22-26(16)28-29-30(22)2)20(14-25(32)33)17-7-9-21(27)18(13-17)15-31-11-12-36-23-5-3-4-6-24(23)37(31,34)35/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,32,33)
InChIKeyDRSUZWSVWLQHEW-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.61
Rot. Bonds6

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

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid (PubChem CID 118170616) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 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-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
PubChem CID118170616
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc(F)c(CN3CCOc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C
InChIInChI=1S/C26H25FN4O5S/c1-16-19(8-10-22-26(16)28-29-30(22)2)20(14-25(32)33)17-7-9-21(27)18(13-17)15-31-11-12-36-23-5-3-4-6-24(23)37(31,34)35/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,32,33)
InChIKeyDRSUZWSVWLQHEW-UHFFFAOYSA-N
XLogP3.61
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-fluorophenyl]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-fluorophenyl]propanoic acid (CID 118170616) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]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-fluorophenyl]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-fluorophenyl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc(F)c(CN3CCOc4ccccc4S3(=O)=O)c2)ccc2c1nnn2C.
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-fluorophenyl]propanoic acid?
The InChIKey is DRSUZWSVWLQHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-16-19(8-10-22-26(16)28-29-30(22)2)20(14-25(32)33)17-7-9-21(27)18(13-17)15-31-11-12-36-23-5-3-4-6-24(23)37(31,34)35/h3-10,13,20H,11-12,14-15H2,1-2H3,(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-fluorophenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-fluorophenyl]propanoic acid has a molecular weight of 524.57 g/mol, XLogP of 3.61, 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-fluorophenyl]propanoic acid is sourced from PubChem (CID 118170616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).