trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C17H17N3O2S — CID 124739541

IUPACtrans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1c1cnn(C)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S/c1-10(16-19-14-5-3-4-6-15(14)23-16)22-17(21)13-7-12(13)11-8-18-20(2)9-11/h3-6,8-10,12-13H,7H2,1-2H3/t10-,12-,13+/m0/s1
InChIKeySUKACWDEHMCAEK-WCFLWFBJSA-N
MW327.41 g/mol
LogP3.44
Rot. Bonds4

About trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 124739541) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID124739541
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nametrans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1c1cnn(C)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S/c1-10(16-19-14-5-3-4-6-15(14)23-16)22-17(21)13-7-12(13)11-8-18-20(2)9-11/h3-6,8-10,12-13H,7H2,1-2H3/t10-,12-,13+/m0/s1
InChIKeySUKACWDEHMCAEK-WCFLWFBJSA-N
XLogP3.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-[(1S)-1-(2,4-difluorophenyl)ethyl] (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 95338555
1-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383182
(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938217
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7120970
methyl 3-[[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]naphthalene-2-carboxylate
CID 95047778
trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 95352125
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 124738180
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139

Frequently Asked Questions

What is the IUPAC name of trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 124739541) is trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@H]1c1cnn(C)c1)c1nc2ccccc2s1.
What is the InChIKey of trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is SUKACWDEHMCAEK-WCFLWFBJSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10(16-19-14-5-3-4-6-15(14)23-16)22-17(21)13-7-12(13)11-8-18-20(2)9-11/h3-6,8-10,12-13H,7H2,1-2H3/t10-,12-,13+/m0/s1.
What are the key properties of trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124739541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).