(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid

C21H21N7O5S2 — CID 69460033

IUPAC(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid
SMILESCCN1C(=C(C#N)S(=O)(=O)c2nc(NC(=O)[C@@H]3CSCN3C(=O)O)ncc2C)Nc2ccccc21
InChIInChI=1S/C21H21N7O5S2/c1-3-27-14-7-5-4-6-13(14)24-17(27)16(8-22)35(32,33)19-12(2)9-23-20(26-19)25-18(29)15-10-34-11-28(15)21(30)31/h4-7,9,15,24H,3,10-11H2,1-2H3,(H,30,31)(H,23,25,26,29)/t15-/m0/s1
InChIKeyPRGBWRVZOXPCHA-HNNXBMFYSA-N
MW515.58 g/mol
LogP2.19
Rot. Bonds5

About (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid

(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid (PubChem CID 69460033) has the molecular formula C21H21N7O5S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid
PubChem CID69460033
Molecular FormulaC21H21N7O5S2
Molecular Weight515.58 g/mol
Exact Mass515.10
IUPAC Name(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid
SMILESCCN1C(=C(C#N)S(=O)(=O)c2nc(NC(=O)[C@@H]3CSCN3C(=O)O)ncc2C)Nc2ccccc21
InChIInChI=1S/C21H21N7O5S2/c1-3-27-14-7-5-4-6-13(14)24-17(27)16(8-22)35(32,33)19-12(2)9-23-20(26-19)25-18(29)15-10-34-11-28(15)21(30)31/h4-7,9,15,24H,3,10-11H2,1-2H3,(H,30,31)(H,23,25,26,29)/t15-/m0/s1
InChIKeyPRGBWRVZOXPCHA-HNNXBMFYSA-N
XLogP2.19
TPSA168.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid 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 (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid (CID 69460033) is (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid is CCN1C(=C(C#N)S(=O)(=O)c2nc(NC(=O)[C@@H]3CSCN3C(=O)O)ncc2C)Nc2ccccc21.
What is the InChIKey of (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is PRGBWRVZOXPCHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O5S2/c1-3-27-14-7-5-4-6-13(14)24-17(27)16(8-22)35(32,33)19-12(2)9-23-20(26-19)25-18(29)15-10-34-11-28(15)21(30)31/h4-7,9,15,24H,3,10-11H2,1-2H3,(H,30,31)(H,23,25,26,29)/t15-/m0/s1.
What are the key properties of (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid?
(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 515.58 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 69460033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).