[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C23H20F2N4OS2 — CID 118127822

IUPAC[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C23H20F2N4OS2/c1-12-26-20(21(32-12)13-9-14(24)11-15(25)10-13)23(30)29-8-4-6-17(29)22-27-16-5-3-7-18(31-2)19(16)28-22/h3,5,7,9-11,17H,4,6,8H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyWCZVADLDLKLJEI-KRWDZBQOSA-N
MW470.57 g/mol
LogP5.97
Rot. Bonds4

About [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127822) has the molecular formula C23H20F2N4OS2 and a molecular weight of 470.57 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127822
Molecular FormulaC23H20F2N4OS2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/C23H20F2N4OS2/c1-12-26-20(21(32-12)13-9-14(24)11-15(25)10-13)23(30)29-8-4-6-17(29)22-27-16-5-3-7-18(31-2)19(16)28-22/h3,5,7,9-11,17H,4,6,8H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyWCZVADLDLKLJEI-KRWDZBQOSA-N
XLogP5.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127822) is [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is CSc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3nc(C)sc3-c3cc(F)cc(F)c3)nc12.
What is the InChIKey of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WCZVADLDLKLJEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F2N4OS2/c1-12-26-20(21(32-12)13-9-14(24)11-15(25)10-13)23(30)29-8-4-6-17(29)22-27-16-5-3-7-18(31-2)19(16)28-22/h3,5,7,9-11,17H,4,6,8H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 470.57 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).