(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile

C19H12FN3O2S — CID 94195963

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1)c1nc2ccccc2s1
InChIInChI=1S/C19H12FN3O2S/c20-12-5-3-4-11(8-12)15-9-16(25-23-15)18(24)13(10-21)19-22-14-6-1-2-7-17(14)26-19/h1-8,13,16H,9H2/t13-,16+/m1/s1
InChIKeyNOSVYZOUVBPZBQ-CJNGLKHVSA-N
MW365.39 g/mol
LogP3.80
Rot. Bonds4

About (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile (PubChem CID 94195963) has the molecular formula C19H12FN3O2S and a molecular weight of 365.39 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
PubChem CID94195963
Molecular FormulaC19H12FN3O2S
Molecular Weight365.39 g/mol
Exact Mass365.06
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
SMILESN#C[C@H](C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1)c1nc2ccccc2s1
InChIInChI=1S/C19H12FN3O2S/c20-12-5-3-4-11(8-12)15-9-16(25-23-15)18(24)13(10-21)19-22-14-6-1-2-7-17(14)26-19/h1-8,13,16H,9H2/t13-,16+/m1/s1
InChIKeyNOSVYZOUVBPZBQ-CJNGLKHVSA-N
XLogP3.80
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
CID 94195965
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
CID 94195968
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
(5S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940824
(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94188814
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 98366892
(5S)-3-(3-fluorophenyl)-N-quinolin-6-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52531541

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile (CID 94195963) is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile is N#C[C@H](C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1)c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile?
The InChIKey is NOSVYZOUVBPZBQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H12FN3O2S/c20-12-5-3-4-11(8-12)15-9-16(25-23-15)18(24)13(10-21)19-22-14-6-1-2-7-17(14)26-19/h1-8,13,16H,9H2/t13-,16+/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile has a molecular weight of 365.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 94195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).