[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate

C25H21N3O4S — CID 55449581

IUPAC[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)Cc2coc(-c3ccccc3)n2)cs1
InChIInChI=1S/C25H21N3O4S/c1-16-26-21(15-33-16)18-7-8-22-19(11-18)9-10-28(22)23(29)14-31-24(30)12-20-13-32-25(27-20)17-5-3-2-4-6-17/h2-8,11,13,15H,9-10,12,14H2,1H3
InChIKeyKPQRKQSLQPCFHQ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.45
Rot. Bonds6

About [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate

[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate (PubChem CID 55449581) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
PubChem CID55449581
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)Cc2coc(-c3ccccc3)n2)cs1
InChIInChI=1S/C25H21N3O4S/c1-16-26-21(15-33-16)18-7-8-22-19(11-18)9-10-28(22)23(29)14-31-24(30)12-20-13-32-25(27-20)17-5-3-2-4-6-17/h2-8,11,13,15H,9-10,12,14H2,1H3
InChIKeyKPQRKQSLQPCFHQ-UHFFFAOYSA-N
XLogP4.45
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The IUPAC name of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate (CID 55449581) is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate is Cc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)Cc2coc(-c3ccccc3)n2)cs1.
What is the InChIKey of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The InChIKey is KPQRKQSLQPCFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-16-26-21(15-33-16)18-7-8-22-19(11-18)9-10-28(22)23(29)14-31-24(30)12-20-13-32-25(27-20)17-5-3-2-4-6-17/h2-8,11,13,15H,9-10,12,14H2,1H3.
What are the key properties of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate has a molecular weight of 459.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 55449581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).