4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C19H14F2N4OS — CID 2417438

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H14F2N4OS/c1-23-19-25(24-11-14-4-2-13(10-22)3-5-14)17(12-27-19)15-6-8-16(9-7-15)26-18(20)21/h2-9,11-12,18H,1H3/b23-19-,24-11?
InChIKeyGWRZRYZZYIAATB-JVITWNBDSA-N
MW384.41 g/mol
LogP4.10
Rot. Bonds5

About 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 2417438) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID2417438
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H14F2N4OS/c1-23-19-25(24-11-14-4-2-13(10-22)3-5-14)17(12-27-19)15-6-8-16(9-7-15)26-18(20)21/h2-9,11-12,18H,1H3/b23-19-,24-11?
InChIKeyGWRZRYZZYIAATB-JVITWNBDSA-N
XLogP4.10
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 2417438) is 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is GWRZRYZZYIAATB-JVITWNBDSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c1-23-19-25(24-11-14-4-2-13(10-22)3-5-14)17(12-27-19)15-6-8-16(9-7-15)26-18(20)21/h2-9,11-12,18H,1H3/b23-19-,24-11?.
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 384.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 2417438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).