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

C23H21N3O5S — CID 46890088

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H21N3O5S/c1-14-18(15(2)31-24-14)12-26-23(17-8-4-6-10-21(17)32(26,29)30)19-11-25(13-22(27)28)20-9-5-3-7-16(19)20/h3-11,23H,12-13H2,1-2H3,(H,27,28)
InChIKeyVLFPTMMXJBTMSK-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.62
Rot. Bonds5

About 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-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]indol-1-yl]acetic acid (PubChem CID 46890088) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 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]indol-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]indol-1-yl]acetic acid
PubChem CID46890088
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H21N3O5S/c1-14-18(15(2)31-24-14)12-26-23(17-8-4-6-10-21(17)32(26,29)30)19-11-25(13-22(27)28)20-9-5-3-7-16(19)20/h3-11,23H,12-13H2,1-2H3,(H,27,28)
InChIKeyVLFPTMMXJBTMSK-UHFFFAOYSA-N
XLogP3.62
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]indol-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]indol-1-yl]acetic acid (CID 46890088) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-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]indol-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]indol-1-yl]acetic acid is Cc1noc(C)c1CN1C(c2cn(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]indol-1-yl]acetic acid?
The InChIKey is VLFPTMMXJBTMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-14-18(15(2)31-24-14)12-26-23(17-8-4-6-10-21(17)32(26,29)30)19-11-25(13-22(27)28)20-9-5-3-7-16(19)20/h3-11,23H,12-13H2,1-2H3,(H,27,28).
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]indol-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]indol-1-yl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 3.62, 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]indol-1-yl]acetic acid is sourced from PubChem (CID 46890088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).