2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

C24H23N3O5S — CID 46890136

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H23N3O5S/c1-14-19(16(3)32-25-14)12-27-24(18-9-5-7-11-21(18)33(27,30)31)23-15(2)26(13-22(28)29)20-10-6-4-8-17(20)23/h4-11,24H,12-13H2,1-3H3,(H,28,29)
InChIKeyHQFPBACBJRESKZ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.93
Rot. Bonds5

About 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 46890136) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID46890136
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H23N3O5S/c1-14-19(16(3)32-25-14)12-27-24(18-9-5-7-11-21(18)33(27,30)31)23-15(2)26(13-22(28)29)20-10-6-4-8-17(20)23/h4-11,24H,12-13H2,1-3H3,(H,28,29)
InChIKeyHQFPBACBJRESKZ-UHFFFAOYSA-N
XLogP3.93
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 46890136) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is HQFPBACBJRESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-14-19(16(3)32-25-14)12-27-24(18-9-5-7-11-21(18)33(27,30)31)23-15(2)26(13-22(28)29)20-10-6-4-8-17(20)23/h4-11,24H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 46890136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).