[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate

C18H13ClN4O2S — CID 51939139

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(-c2ccc(Cl)cc2)nn1)c1nc2ccccc2s1
InChIInChI=1S/C18H13ClN4O2S/c1-11(17-20-14-4-2-3-5-16(14)26-17)25-18(24)15-10-23(22-21-15)13-8-6-12(19)7-9-13/h2-11H,1H3/t11-/m1/s1
InChIKeyLFHAEDTXNSTWHT-LLVKDONJSA-N
MW384.85 g/mol
LogP4.45
Rot. Bonds4

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate (PubChem CID 51939139) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
PubChem CID51939139
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(-c2ccc(Cl)cc2)nn1)c1nc2ccccc2s1
InChIInChI=1S/C18H13ClN4O2S/c1-11(17-20-14-4-2-3-5-16(14)26-17)25-18(24)15-10-23(22-21-15)13-8-6-12(19)7-9-13/h2-11H,1H3/t11-/m1/s1
InChIKeyLFHAEDTXNSTWHT-LLVKDONJSA-N
XLogP4.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7120970
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
CID 7120964
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
trans-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] (1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 124739541
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-(dimethylamino)acetamide
CID 51592458
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate (CID 51939139) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate is C[C@@H](OC(=O)c1cn(-c2ccc(Cl)cc2)nn1)c1nc2ccccc2s1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate?
The InChIKey is LFHAEDTXNSTWHT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-11(17-20-14-4-2-3-5-16(14)26-17)25-18(24)15-10-23(22-21-15)13-8-6-12(19)7-9-13/h2-11H,1H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate has a molecular weight of 384.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 51939139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).