2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide

C27H18BrN3O2S — CID 126478088

IUPAC2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cccc4ccccc34)n2)c1
InChIInChI=1S/C27H17N3O2S.BrH/c31-25-21-12-3-4-13-22(21)26(32)30(25)19-10-5-9-18(15-19)24-16-33-27(29-24)28-23-14-6-8-17-7-1-2-11-20(17)23;/h1-16H,(H,28,29);1H
InChIKeyCYOYKJWLRPDXTG-UHFFFAOYSA-N
MW528.43 g/mol
LogP7.09
Rot. Bonds4

About 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide

2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (PubChem CID 126478088) has the molecular formula C27H18BrN3O2S and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
PubChem CID126478088
Molecular FormulaC27H18BrN3O2S
Molecular Weight528.43 g/mol
Exact Mass527.03
IUPAC Name2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cccc4ccccc34)n2)c1
InChIInChI=1S/C27H17N3O2S.BrH/c31-25-21-12-3-4-13-22(21)26(32)30(25)19-10-5-9-18(15-19)24-16-33-27(29-24)28-23-14-6-8-17-7-1-2-11-20(17)23;/h1-16H,(H,28,29);1H
InChIKeyCYOYKJWLRPDXTG-UHFFFAOYSA-N
XLogP7.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide with MolForge

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Related Compounds

2-[3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide
CID 2839813
2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]isoindole-1,3-dione
CID 168518992
N-hydroxy-3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]benzeneamine oxide
CID 163137065
2-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]isoindole-1,3-dione
CID 168518353
4-[4-(diethylamino)phenyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
CID 134126798
N-[3-[2-(2-methylanilino)-1,3-thiazol-4-yl]phenyl]naphthalene-1-carboxamide
CID 3475744
4-(1,3-dioxoisoindol-2-yl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19197395
2-[(4-phenyl-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
CID 1497763
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]isoindole-1,3-dione
CID 168516694
2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
CID 168516996
N-(2-fluorophenyl)-4-(3-methylphenyl)-1,3-thiazol-2-amine
CID 157269328
N-isoquinolin-5-yl-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 10150381

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?
The IUPAC name of 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide (CID 126478088) is 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is Br.O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3cccc4ccccc34)n2)c1.
What is the InChIKey of 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?
The InChIKey is CYOYKJWLRPDXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O2S.BrH/c31-25-21-12-3-4-13-22(21)26(32)30(25)19-10-5-9-18(15-19)24-16-33-27(29-24)28-23-14-6-8-17-7-1-2-11-20(17)23;/h1-16H,(H,28,29);1H.
What are the key properties of 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide?
2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide has a molecular weight of 528.43 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 126478088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).