2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile

C20H11Cl2N3O2S — CID 23987672

IUPAC2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2N3O2S/c21-13-5-6-17(15(22)10-13)25-11-16(24-20(25)28-8-7-23)14-9-12-3-1-2-4-18(12)27-19(14)26/h1-6,9-11H,8H2
InChIKeyJWGADEFCWVRSQB-UHFFFAOYSA-N
MW428.30 g/mol
LogP5.57
Rot. Bonds4

About 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile

2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 23987672) has the molecular formula C20H11Cl2N3O2S and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID23987672
Molecular FormulaC20H11Cl2N3O2S
Molecular Weight428.30 g/mol
Exact Mass426.99
IUPAC Name2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2N3O2S/c21-13-5-6-17(15(22)10-13)25-11-16(24-20(25)28-8-7-23)14-9-12-3-1-2-4-18(12)27-19(14)26/h1-6,9-11H,8H2
InChIKeyJWGADEFCWVRSQB-UHFFFAOYSA-N
XLogP5.57
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile (CID 23987672) is 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile is N#CCSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is JWGADEFCWVRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O2S/c21-13-5-6-17(15(22)10-13)25-11-16(24-20(25)28-8-7-23)14-9-12-3-1-2-4-18(12)27-19(14)26/h1-6,9-11H,8H2.
What are the key properties of 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 428.30 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 23987672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).