2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide

C19H12ClN3O3S — CID 39042783

IUPAC2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C19H12ClN3O3S/c20-15-4-2-1-3-12(15)10-23-17(25)13-6-5-11(9-14(13)18(23)26)16(24)22-19-21-7-8-27-19/h1-9H,10H2,(H,21,22,24)
InChIKeyQQHPETSOUSMJBT-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.85
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide

2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide (PubChem CID 39042783) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
PubChem CID39042783
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O
InChIInChI=1S/C19H12ClN3O3S/c20-15-4-2-1-3-12(15)10-23-17(25)13-6-5-11(9-14(13)18(23)26)16(24)22-19-21-7-8-27-19/h1-9H,10H2,(H,21,22,24)
InChIKeyQQHPETSOUSMJBT-UHFFFAOYSA-N
XLogP3.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-ylmethyl)-1,3-dioxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361516
4-[(2-chlorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 8814256
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 2867614
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 31976483
2-cyclohexyl-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 1369561
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 940171
2-[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 91821777
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 163301099
2-[(E)-1-cyanoprop-1-en-2-yl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17361042
2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
CID 69279104
N-(2-ethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8839304

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide (CID 39042783) is 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide is O=C(Nc1nccs1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
The InChIKey is QQHPETSOUSMJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-15-4-2-1-3-12(15)10-23-17(25)13-6-5-11(9-14(13)18(23)26)16(24)22-19-21-7-8-27-19/h1-9H,10H2,(H,21,22,24).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide?
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide is sourced from PubChem (CID 39042783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).