1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one

C23H25FN2O4S — CID 164958586

IUPAC1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCc1ccc(F)c(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C23H25FN2O4S/c1-14(2)25-20-10-16(21(27)11-23(4)12-31(29,30)13-23)6-8-18(20)26(22(25)28)19-9-15(3)5-7-17(19)24/h5-10,14H,11-13H2,1-4H3
InChIKeyBNBCYEMPBUVBQA-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.83
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one

1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 164958586) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID164958586
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCc1ccc(F)c(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C23H25FN2O4S/c1-14(2)25-20-10-16(21(27)11-23(4)12-31(29,30)13-23)6-8-18(20)26(22(25)28)19-9-15(3)5-7-17(19)24/h5-10,14H,11-13H2,1-4H3
InChIKeyBNBCYEMPBUVBQA-UHFFFAOYSA-N
XLogP3.83
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one (CID 164958586) is 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one is Cc1ccc(F)c(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is BNBCYEMPBUVBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-14(2)25-20-10-16(21(27)11-23(4)12-31(29,30)13-23)6-8-18(20)26(22(25)28)19-9-15(3)5-7-17(19)24/h5-10,14H,11-13H2,1-4H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 444.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 164958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).