[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone

C23H19ClF2N4OS — CID 118127002

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H19ClF2N4OS/c1-11-8-9-30(20(11)22-28-16-7-6-15(25)17(26)18(16)29-22)23(31)19-21(32-12(2)27-19)13-4-3-5-14(24)10-13/h3-7,10-11,20H,8-9H2,1-2H3,(H,28,29)/t11-,20-/m0/s1
InChIKeyWHSRGEHJSZRZHM-YBTHPKLGSA-N
MW472.95 g/mol
LogP6.15
Rot. Bonds3

About [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 118127002) has the molecular formula C23H19ClF2N4OS and a molecular weight of 472.95 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID118127002
Molecular FormulaC23H19ClF2N4OS
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H19ClF2N4OS/c1-11-8-9-30(20(11)22-28-16-7-6-15(25)17(26)18(16)29-22)23(31)19-21(32-12(2)27-19)13-4-3-5-14(24)10-13/h3-7,10-11,20H,8-9H2,1-2H3,(H,28,29)/t11-,20-/m0/s1
InChIKeyWHSRGEHJSZRZHM-YBTHPKLGSA-N
XLogP6.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone (CID 118127002) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is WHSRGEHJSZRZHM-YBTHPKLGSA-N. The full InChI is InChI=1S/C23H19ClF2N4OS/c1-11-8-9-30(20(11)22-28-16-7-6-15(25)17(26)18(16)29-22)23(31)19-21(32-12(2)27-19)13-4-3-5-14(24)10-13/h3-7,10-11,20H,8-9H2,1-2H3,(H,28,29)/t11-,20-/m0/s1.
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 472.95 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).