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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
CID 23793675
3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one
CID 23912393
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4737790
3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one
CID 118710851
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
3-[4-formyl-3-(2-oxochromen-3-yl)pyrazol-1-yl]propanenitrile
CID 23991668
3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 134065400
3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one
CID 23819084
3-(2,5-dichloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358410
3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
CID 3074608
3-(1,2,5-oxadiazol-3-yl)chromen-2-one
CID 141396662

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).