4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

C14H14ClN3O4S — CID 11646102

IUPAC4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O4S/c1-8-10(4-3-9(7-16)12(8)15)18-13(20)14(2)11(19)5-6-17(14)23(18,21)22/h3-4,11,19H,5-6H2,1-2H3/t11-,14+/m1/s1
InChIKeyPWIDXUOBBNJXQW-RISCZKNCSA-N
MW355.80 g/mol
LogP0.94
Rot. Bonds1

About 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 11646102) has the molecular formula C14H14ClN3O4S and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID11646102
Molecular FormulaC14H14ClN3O4S
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC Name4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O4S/c1-8-10(4-3-9(7-16)12(8)15)18-13(20)14(2)11(19)5-6-17(14)23(18,21)22/h3-4,11,19H,5-6H2,1-2H3/t11-,14+/m1/s1
InChIKeyPWIDXUOBBNJXQW-RISCZKNCSA-N
XLogP0.94
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 11646102) is 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)[C@]3(C)[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is PWIDXUOBBNJXQW-RISCZKNCSA-N. The full InChI is InChI=1S/C14H14ClN3O4S/c1-8-10(4-3-9(7-16)12(8)15)18-13(20)14(2)11(19)5-6-17(14)23(18,21)22/h3-4,11,19H,5-6H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 355.80 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R)-4-hydroxy-3a-methyl-1,1,3-trioxo-5,6-dihydro-4H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 11646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).