4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

C13H14ClN3O3S — CID 11659900

IUPAC4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-8-10(3-2-9(6-15)13(8)14)17-7-11-12(18)4-5-16(11)21(17,19)20/h2-3,11-12,18H,4-5,7H2,1H3/t11-,12+/m1/s1
InChIKeyXFADBKORAWPWJX-NEPJUHHUSA-N
MW327.79 g/mol
LogP1.02
Rot. Bonds1

About 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 11659900) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID11659900
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H14ClN3O3S/c1-8-10(3-2-9(6-15)13(8)14)17-7-11-12(18)4-5-16(11)21(17,19)20/h2-3,11-12,18H,4-5,7H2,1H3/t11-,12+/m1/s1
InChIKeyXFADBKORAWPWJX-NEPJUHHUSA-N
XLogP1.02
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 11659900) is 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is XFADBKORAWPWJX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-8-10(3-2-9(6-15)13(8)14)17-7-11-12(18)4-5-16(11)21(17,19)20/h2-3,11-12,18H,4-5,7H2,1H3/t11-,12+/m1/s1.
What are the key properties of 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 327.79 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S)-4-hydroxy-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 11659900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).