1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H19F2N3O3S — CID 78799130

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(OC(=O)C1CSC2(C)CCC(=O)N12)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H19F2N3O3S/c1-10(15-21-11-5-3-4-6-12(11)22(15)17(19)20)26-16(25)13-9-27-18(2)8-7-14(24)23(13)18/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyBGPISLIKYFTORK-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.49
Rot. Bonds4

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 78799130) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID78799130
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC(OC(=O)C1CSC2(C)CCC(=O)N12)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H19F2N3O3S/c1-10(15-21-11-5-3-4-6-12(11)22(15)17(19)20)26-16(25)13-9-27-18(2)8-7-14(24)23(13)18/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyBGPISLIKYFTORK-UHFFFAOYSA-N
XLogP3.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 78799130) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC(OC(=O)C1CSC2(C)CCC(=O)N12)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BGPISLIKYFTORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-10(15-21-11-5-3-4-6-12(11)22(15)17(19)20)26-16(25)13-9-27-18(2)8-7-14(24)23(13)18/h3-6,10,13,17H,7-9H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 78799130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).