3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile

C22H13ClF2N2OS — CID 11531993

IUPAC3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2Cl)C(Cc2ccc(F)c(F)c2)OC(=S)N3)c1
InChIInChI=1S/C22H13ClF2N2OS/c23-21-15(14-3-1-2-13(8-14)11-26)5-7-18-20(21)19(28-22(29)27-18)10-12-4-6-16(24)17(25)9-12/h1-9,19H,10H2,(H,27,29)
InChIKeyIULLXBYHCBCZFQ-UHFFFAOYSA-N
MW426.88 g/mol
LogP6.17
Rot. Bonds3

About 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile

3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile (PubChem CID 11531993) has the molecular formula C22H13ClF2N2OS and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile
PubChem CID11531993
Molecular FormulaC22H13ClF2N2OS
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2Cl)C(Cc2ccc(F)c(F)c2)OC(=S)N3)c1
InChIInChI=1S/C22H13ClF2N2OS/c23-21-15(14-3-1-2-13(8-14)11-26)5-7-18-20(21)19(28-22(29)27-18)10-12-4-6-16(24)17(25)9-12/h1-9,19H,10H2,(H,27,29)
InChIKeyIULLXBYHCBCZFQ-UHFFFAOYSA-N
XLogP6.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile 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-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 123654378
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
3-[(1S,9S)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
CID 162803816
3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
CID 66161278
4-[[2-(4-chloro-2-hydroxyphenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]benzonitrile
CID 67082980
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
CID 141429006
4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile
CID 142565604
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The IUPAC name of 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile (CID 11531993) is 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The canonical SMILES for 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2Cl)C(Cc2ccc(F)c(F)c2)OC(=S)N3)c1.
What is the InChIKey of 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
The InChIKey is IULLXBYHCBCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N2OS/c23-21-15(14-3-1-2-13(8-14)11-26)5-7-18-20(21)19(28-22(29)27-18)10-12-4-6-16(24)17(25)9-12/h1-9,19H,10H2,(H,27,29).
What are the key properties of 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile?
3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile has a molecular weight of 426.88 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(3,4-difluorophenyl)methyl]-2-sulfanylidene-1,4-dihydro-3,1-benzoxazin-6-yl]benzonitrile is sourced from PubChem (CID 11531993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).