3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C15H11ClN2O3S — CID 87893347

IUPAC3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc2c1C(O)NC2=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C15H11ClN2O3S/c16-7-4-5-11(22)9(6-7)14(20)17-10-3-1-2-8-12(10)15(21)18-13(8)19/h1-4,6,15,21H,5H2,(H,17,20)(H,18,19)
InChIKeyMSHUNLXHBHJPAJ-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.18
Rot. Bonds2

About 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87893347) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID87893347
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc2c1C(O)NC2=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C15H11ClN2O3S/c16-7-4-5-11(22)9(6-7)14(20)17-10-3-1-2-8-12(10)15(21)18-13(8)19/h1-4,6,15,21H,5H2,(H,17,20)(H,18,19)
InChIKeyMSHUNLXHBHJPAJ-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 87893347) is 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cccc2c1C(O)NC2=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is MSHUNLXHBHJPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c16-7-4-5-11(22)9(6-7)14(20)17-10-3-1-2-8-12(10)15(21)18-13(8)19/h1-4,6,15,21H,5H2,(H,17,20)(H,18,19).
What are the key properties of 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 334.78 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-hydroxy-1-oxo-2,3-dihydroisoindol-4-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87893347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).