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

C25H25N3O5S — CID 11605389

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(C)(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H25N3O5S/c1-15-19(17(3)33-26-15)13-28-25(4,20-10-6-8-12-22(20)34(28,31)32)24-16(2)27(14-23(29)30)21-11-7-5-9-18(21)24/h5-12H,13-14H2,1-4H3,(H,29,30)
InChIKeyDQZCAYNERUBNFX-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.11
Rot. Bonds5

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

2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11605389) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-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]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11605389
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(C)(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H25N3O5S/c1-15-19(17(3)33-26-15)13-28-25(4,20-10-6-8-12-22(20)34(28,31)32)24-16(2)27(14-23(29)30)21-11-7-5-9-18(21)24/h5-12H,13-14H2,1-4H3,(H,29,30)
InChIKeyDQZCAYNERUBNFX-UHFFFAOYSA-N
XLogP4.11
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-3-methyl-1,1-dioxo-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]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 11605389) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-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]-3-methyl-1,1-dioxo-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]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1noc(C)c1CN1C(C)(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]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is DQZCAYNERUBNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-15-19(17(3)33-26-15)13-28-25(4,20-10-6-8-12-22(20)34(28,31)32)24-16(2)27(14-23(29)30)21-11-7-5-9-18(21)24/h5-12H,13-14H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 479.56 g/mol, XLogP of 4.11, 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]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11605389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).