[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C25H20N2O6S — CID 37327796

IUPAC[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cs1
InChIInChI=1S/C25H20N2O6S/c1-15-26-20(14-34-15)17-3-6-21-18(10-17)8-9-27(21)23(28)12-32-25(30)13-31-19-5-2-16-4-7-24(29)33-22(16)11-19/h2-7,10-11,14H,8-9,12-13H2,1H3
InChIKeyKMGGUWPYPCUBSZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.74
Rot. Bonds6

About [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 37327796) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID37327796
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Name[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cs1
InChIInChI=1S/C25H20N2O6S/c1-15-26-20(14-34-15)17-3-6-21-18(10-17)8-9-27(21)23(28)12-32-25(30)13-31-19-5-2-16-4-7-24(29)33-22(16)11-19/h2-7,10-11,14H,8-9,12-13H2,1H3
InChIKeyKMGGUWPYPCUBSZ-UHFFFAOYSA-N
XLogP3.74
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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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-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 37327796) is [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is Cc1nc(-c2ccc3c(c2)CCN3C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cs1.
What is the InChIKey of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is KMGGUWPYPCUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-15-26-20(14-34-15)17-3-6-21-18(10-17)8-9-27(21)23(28)12-32-25(30)13-31-19-5-2-16-4-7-24(29)33-22(16)11-19/h2-7,10-11,14H,8-9,12-13H2,1H3.
What are the key properties of [2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 476.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 37327796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).