tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C24H27N7O3S — CID 58955232

IUPACtert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCCN1/C(=C(\C#N)c2ccnc(NC(=O)[C@H]3CSCN3C(=O)OC(C)(C)C)n2)Nc2ccccc21
InChIInChI=1S/C24H27N7O3S/c1-5-30-18-9-7-6-8-17(18)27-20(30)15(12-25)16-10-11-26-22(28-16)29-21(32)19-13-35-14-31(19)23(33)34-24(2,3)4/h6-11,19,27H,5,13-14H2,1-4H3,(H,26,28,29,32)/b20-15+/t19-/m1/s1
InChIKeyXGVMURATFHHMDV-NGYXKBBWSA-N
MW493.59 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 58955232) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID58955232
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Nametert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCCN1/C(=C(\C#N)c2ccnc(NC(=O)[C@H]3CSCN3C(=O)OC(C)(C)C)n2)Nc2ccccc21
InChIInChI=1S/C24H27N7O3S/c1-5-30-18-9-7-6-8-17(18)27-20(30)15(12-25)16-10-11-26-22(28-16)29-21(32)19-13-35-14-31(19)23(33)34-24(2,3)4/h6-11,19,27H,5,13-14H2,1-4H3,(H,26,28,29,32)/b20-15+/t19-/m1/s1
InChIKeyXGVMURATFHHMDV-NGYXKBBWSA-N
XLogP3.87
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
tert-butyl (4R)-4-(naphthalen-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 96564763
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 95295365
tert-butyl (4S)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564479
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate
CID 69456308
tert-butyl (4S)-4-(oxan-2-yloxycarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 56800960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 58955232) is tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CCN1/C(=C(\C#N)c2ccnc(NC(=O)[C@H]3CSCN3C(=O)OC(C)(C)C)n2)Nc2ccccc21.
What is the InChIKey of tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is XGVMURATFHHMDV-NGYXKBBWSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-5-30-18-9-7-6-8-17(18)27-20(30)15(12-25)16-10-11-26-22(28-16)29-21(32)19-13-35-14-31(19)23(33)34-24(2,3)4/h6-11,19,27H,5,13-14H2,1-4H3,(H,26,28,29,32)/b20-15+/t19-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 58955232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).