3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one

C14H15N3O2S — CID 175760654

IUPAC3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)N1C(=O)C(Cc2c[nH]c3ncccc23)OC1=S
InChIInChI=1S/C14H15N3O2S/c1-8(2)17-13(18)11(19-14(17)20)6-9-7-16-12-10(9)4-3-5-15-12/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)
InChIKeyCONAUPQHEYHHSP-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.03
Rot. Bonds3

About 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one

3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 175760654) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID175760654
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)N1C(=O)C(Cc2c[nH]c3ncccc23)OC1=S
InChIInChI=1S/C14H15N3O2S/c1-8(2)17-13(18)11(19-14(17)20)6-9-7-16-12-10(9)4-3-5-15-12/h3-5,7-8,11H,6H2,1-2H3,(H,15,16)
InChIKeyCONAUPQHEYHHSP-UHFFFAOYSA-N
XLogP2.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 175760654) is 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one is CC(C)N1C(=O)C(Cc2c[nH]c3ncccc23)OC1=S.
What is the InChIKey of 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is CONAUPQHEYHHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8(2)17-13(18)11(19-14(17)20)6-9-7-16-12-10(9)4-3-5-15-12/h3-5,7-8,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 289.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 175760654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).