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

C24H27FN2O4S — CID 165032049

IUPAC6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)c(F)cc32)c1
InChIInChI=1S/C24H27FN2O4S/c1-15(2)26-20-11-18(22(28)13-24(4)8-9-32(30,31)14-24)19(25)12-21(20)27(23(26)29)17-7-5-6-16(3)10-17/h5-7,10-12,15H,8-9,13-14H2,1-4H3/t24-/m1/s1
InChIKeyMUWAQFMLFQIJNE-XMMPIXPASA-N
MW458.56 g/mol
LogP4.22
Rot. Bonds5

About 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one

6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (PubChem CID 165032049) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
PubChem CID165032049
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)c(F)cc32)c1
InChIInChI=1S/C24H27FN2O4S/c1-15(2)26-20-11-18(22(28)13-24(4)8-9-32(30,31)14-24)19(25)12-21(20)27(23(26)29)17-7-5-6-16(3)10-17/h5-7,10-12,15H,8-9,13-14H2,1-4H3/t24-/m1/s1
InChIKeyMUWAQFMLFQIJNE-XMMPIXPASA-N
XLogP4.22
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (CID 165032049) is 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is Cc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)c(F)cc32)c1.
What is the InChIKey of 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is MUWAQFMLFQIJNE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-15(2)26-20-11-18(22(28)13-24(4)8-9-32(30,31)14-24)19(25)12-21(20)27(23(26)29)17-7-5-6-16(3)10-17/h5-7,10-12,15H,8-9,13-14H2,1-4H3/t24-/m1/s1.
What are the key properties of 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 458.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 165032049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).