3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile

C21H17N3OS — CID 147405084

IUPAC3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2
InChIInChI=1S/C21H17N3OS/c1-11-4-5-14(10-22)6-16(11)17-7-15(21-12(2)24-25-13(21)3)8-19-18(17)9-20(26)23-19/h4-8H,9H2,1-3H3,(H,23,26)
InChIKeyDPMYMBALBJBWJD-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.10
Rot. Bonds2

About 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile (PubChem CID 147405084) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile
PubChem CID147405084
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2
InChIInChI=1S/C21H17N3OS/c1-11-4-5-14(10-22)6-16(11)17-7-15(21-12(2)24-25-13(21)3)8-19-18(17)9-20(26)23-19/h4-8H,9H2,1-3H3,(H,23,26)
InChIKeyDPMYMBALBJBWJD-UHFFFAOYSA-N
XLogP5.10
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.10
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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile (CID 147405084) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2.
What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile?
The InChIKey is DPMYMBALBJBWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-11-4-5-14(10-22)6-16(11)17-7-15(21-12(2)24-25-13(21)3)8-19-18(17)9-20(26)23-19/h4-8H,9H2,1-3H3,(H,23,26).
What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile?
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile has a molecular weight of 359.45 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-sulfanylidene-1,3-dihydroindol-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 147405084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).