4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile

C13H7Cl2N3OS — CID 110449224

IUPAC4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1Cc1nccs1
InChIInChI=1S/C13H7Cl2N3OS/c14-7-3-8-10(5-16)18(6-11-17-1-2-20-11)13(19)12(8)9(15)4-7/h1-4,10H,6H2
InChIKeyQBIYEGMHXXZXLM-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.67
Rot. Bonds2

About 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile

4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449224) has the molecular formula C13H7Cl2N3OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449224
Molecular FormulaC13H7Cl2N3OS
Molecular Weight324.19 g/mol
Exact Mass322.97
IUPAC Name4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(Cl)cc(Cl)c2C(=O)N1Cc1nccs1
InChIInChI=1S/C13H7Cl2N3OS/c14-7-3-8-10(5-16)18(6-11-17-1-2-20-11)13(19)12(8)9(15)4-7/h1-4,10H,6H2
InChIKeyQBIYEGMHXXZXLM-UHFFFAOYSA-N
XLogP3.67
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile (CID 110449224) is 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile is N#CC1c2cc(Cl)cc(Cl)c2C(=O)N1Cc1nccs1.
What is the InChIKey of 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is QBIYEGMHXXZXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3OS/c14-7-3-8-10(5-16)18(6-11-17-1-2-20-11)13(19)12(8)9(15)4-7/h1-4,10H,6H2.
What are the key properties of 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile?
4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 324.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-oxo-2-(1,3-thiazol-2-ylmethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).