(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one

C16H16N4O3S — CID 91885527

IUPAC(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIInChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
InChIKeyMKTGBKHCRFUALQ-RFAUZJTJSA-N
MW344.40 g/mol
LogP2.57
Rot. Bonds4

About (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one

(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 91885527) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID91885527
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIInChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
InChIKeyMKTGBKHCRFUALQ-RFAUZJTJSA-N
XLogP2.57
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one (CID 91885527) is (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1.
What is the InChIKey of (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is MKTGBKHCRFUALQ-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1.
What are the key properties of (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one?
(5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 344.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91885527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).