4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

C13H12ClN3O4S — CID 11573689

IUPAC4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O4S/c1-7-10(3-2-8(5-15)12(7)14)17-13(19)11-4-9(18)6-16(11)22(17,20)21/h2-3,9,11,18H,4,6H2,1H3/t9-,11-/m0/s1
InChIKeyFTABTFYBUJCWJD-ONGXEEELSA-N
MW341.78 g/mol
LogP0.55
Rot. Bonds1

About 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 11573689) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID11573689
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O4S/c1-7-10(3-2-8(5-15)12(7)14)17-13(19)11-4-9(18)6-16(11)22(17,20)21/h2-3,9,11,18H,4,6H2,1H3/t9-,11-/m0/s1
InChIKeyFTABTFYBUJCWJD-ONGXEEELSA-N
XLogP0.55
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 11573689) is 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3C[C@H](O)CN3S2(=O)=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is FTABTFYBUJCWJD-ONGXEEELSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-7-10(3-2-8(5-15)12(7)14)17-13(19)11-4-9(18)6-16(11)22(17,20)21/h2-3,9,11,18H,4,6H2,1H3/t9-,11-/m0/s1.
What are the key properties of 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 341.78 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5S)-5-hydroxy-1,1,3-trioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 11573689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).