(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C18H16F2N2OS — CID 6182005

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(/C(C#N)=C/c3ccccc3OC(F)F)sc2C1
InChIInChI=1S/C18H16F2N2OS/c1-11-6-7-14-16(8-11)24-17(22-14)13(10-21)9-12-4-2-3-5-15(12)23-18(19)20/h2-5,9,11,18H,6-8H2,1H3/b13-9+
InChIKeyKFLZXMBBSNWVFS-UKTHLTGXSA-N
MW346.40 g/mol
LogP4.93
Rot. Bonds4

About (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6182005) has the molecular formula C18H16F2N2OS and a molecular weight of 346.40 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID6182005
Molecular FormulaC18H16F2N2OS
Molecular Weight346.40 g/mol
Exact Mass346.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(/C(C#N)=C/c3ccccc3OC(F)F)sc2C1
InChIInChI=1S/C18H16F2N2OS/c1-11-6-7-14-16(8-11)24-17(22-14)13(10-21)9-12-4-2-3-5-15(12)23-18(19)20/h2-5,9,11,18H,6-8H2,1H3/b13-9+
InChIKeyKFLZXMBBSNWVFS-UKTHLTGXSA-N
XLogP4.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6182005) is (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is CC1CCc2nc(/C(C#N)=C/c3ccccc3OC(F)F)sc2C1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is KFLZXMBBSNWVFS-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16F2N2OS/c1-11-6-7-14-16(8-11)24-17(22-14)13(10-21)9-12-4-2-3-5-15(12)23-18(19)20/h2-5,9,11,18H,6-8H2,1H3/b13-9+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 346.40 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6182005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).