1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C24H21F2N3O3S — CID 55494964

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccc(/C=C/C(=O)OC(C)c3nc4ccccc4n3C(F)F)cc2)cs1
InChIInChI=1S/C24H21F2N3O3S/c1-15(23-28-20-5-3-4-6-21(20)29(23)24(25)26)32-22(30)12-9-17-7-10-19(11-8-17)31-13-18-14-33-16(2)27-18/h3-12,14-15,24H,13H2,1-2H3/b12-9+
InChIKeyQRCMZZJJOFKDAN-FMIVXFBMSA-N
MW469.51 g/mol
LogP6.09
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 55494964) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
PubChem CID55494964
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccc(/C=C/C(=O)OC(C)c3nc4ccccc4n3C(F)F)cc2)cs1
InChIInChI=1S/C24H21F2N3O3S/c1-15(23-28-20-5-3-4-6-21(20)29(23)24(25)26)32-22(30)12-9-17-7-10-19(11-8-17)31-13-18-14-33-16(2)27-18/h3-12,14-15,24H,13H2,1-2H3/b12-9+
InChIKeyQRCMZZJJOFKDAN-FMIVXFBMSA-N
XLogP6.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 55494964) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is Cc1nc(COc2ccc(/C=C/C(=O)OC(C)c3nc4ccccc4n3C(F)F)cc2)cs1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is QRCMZZJJOFKDAN-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-15(23-28-20-5-3-4-6-21(20)29(23)24(25)26)32-22(30)12-9-17-7-10-19(11-8-17)31-13-18-14-33-16(2)27-18/h3-12,14-15,24H,13H2,1-2H3/b12-9+.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 469.51 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 55494964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).