1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

C23H21F2N3O3S — CID 55582767

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccc(-c2nc(CC(=O)OC(C)c3nc4ccccc4n3C(F)F)cs2)cc1
InChIInChI=1S/C23H21F2N3O3S/c1-3-30-17-10-8-15(9-11-17)22-26-16(13-32-22)12-20(29)31-14(2)21-27-18-6-4-5-7-19(18)28(21)23(24)25/h4-11,13-14,23H,3,12H2,1-2H3
InChIKeyPAXWPWSJWYYLQV-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.80
Rot. Bonds8

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 55582767) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID55582767
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCCOc1ccc(-c2nc(CC(=O)OC(C)c3nc4ccccc4n3C(F)F)cs2)cc1
InChIInChI=1S/C23H21F2N3O3S/c1-3-30-17-10-8-15(9-11-17)22-26-16(13-32-22)12-20(29)31-14(2)21-27-18-6-4-5-7-19(18)28(21)23(24)25/h4-11,13-14,23H,3,12H2,1-2H3
InChIKeyPAXWPWSJWYYLQV-UHFFFAOYSA-N
XLogP5.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 55582767) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is CCOc1ccc(-c2nc(CC(=O)OC(C)c3nc4ccccc4n3C(F)F)cs2)cc1.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is PAXWPWSJWYYLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-3-30-17-10-8-15(9-11-17)22-26-16(13-32-22)12-20(29)31-14(2)21-27-18-6-4-5-7-19(18)28(21)23(24)25/h4-11,13-14,23H,3,12H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 457.50 g/mol, XLogP of 5.80, 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 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55582767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).