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

C20H23N3O5S — CID 11718652

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O
InChIInChI=1S/C20H23N3O5S/c1-12-16(14(3)28-21-12)10-23-18(8-9-29(23,26)27)20-13(2)22(11-19(24)25)17-7-5-4-6-15(17)20/h4-7,18H,8-11H2,1-3H3,(H,24,25)
InChIKeyCTQQSZNYLQIYHA-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.92
Rot. Bonds5

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

2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11718652) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-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-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11718652
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O
InChIInChI=1S/C20H23N3O5S/c1-12-16(14(3)28-21-12)10-23-18(8-9-29(23,26)27)20-13(2)22(11-19(24)25)17-7-5-4-6-15(17)20/h4-7,18H,8-11H2,1-3H3,(H,24,25)
InChIKeyCTQQSZNYLQIYHA-UHFFFAOYSA-N
XLogP2.92
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.92
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-1,2-thiazolidin-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-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid (CID 11718652) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-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-1,2-thiazolidin-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-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid is Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O.
What is the InChIKey of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is CTQQSZNYLQIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-12-16(14(3)28-21-12)10-23-18(8-9-29(23,26)27)20-13(2)22(11-19(24)25)17-7-5-4-6-15(17)20/h4-7,18H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 417.49 g/mol, XLogP of 2.92, 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-1,2-thiazolidin-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).