6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one

C25H25N5O3S — CID 143512560

IUPAC6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one
SMILESC=C1NC(=O)C(C)(C#Cc2cccc3nc(NC)sc23)N1.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C15H14N4OS.C10H11NO2/c1-9-17-13(20)15(2,19-9)8-7-10-5-4-6-11-12(10)21-14(16-3)18-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,19H,1H2,2-3H3,(H,16,18)(H,17,20);3-5H,6H2,1-2H3
InChIKeyHWEXYHNOOILRMV-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.92
Rot. Bonds2

About 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one

6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one (PubChem CID 143512560) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one.

Molecular Properties

Compound Name6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one
PubChem CID143512560
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one
SMILESC=C1NC(=O)C(C)(C#Cc2cccc3nc(NC)sc23)N1.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C15H14N4OS.C10H11NO2/c1-9-17-13(20)15(2,19-9)8-7-10-5-4-6-11-12(10)21-14(16-3)18-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,19H,1H2,2-3H3,(H,16,18)(H,17,20);3-5H,6H2,1-2H3
InChIKeyHWEXYHNOOILRMV-UHFFFAOYSA-N
XLogP2.92
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one with MolForge

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Related Compounds

N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 24954092
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332395
(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58042200
N-[7-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]-3-methoxybenzamide
CID 71655757
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-3-methoxybenzamide
CID 122438928
2-{[(6-Methoxy-1,3-benzothiazol-2-yl)amino]methyl}-1h-isoindole-1,3(2h)-dione
CID 286039
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1188887
N-[5-[2-[4-amino-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358564
N-[5-[2-[4-amino-2-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358568
N-[5-[2-[4-amino-2-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358572
N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358595
N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358608

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one?
The IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one (CID 143512560) is 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one.
What is the SMILES notation for 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one?
The canonical SMILES for 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one is C=C1NC(=O)C(C)(C#Cc2cccc3nc(NC)sc23)N1.COc1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one?
The InChIKey is HWEXYHNOOILRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS.C10H11NO2/c1-9-17-13(20)15(2,19-9)8-7-10-5-4-6-11-12(10)21-14(16-3)18-11;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,19H,1H2,2-3H3,(H,16,18)(H,17,20);3-5H,6H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one?
6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one has a molecular weight of 475.57 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3H-isoindol-1-one;5-methyl-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]-2-methylideneimidazolidin-4-one is sourced from PubChem (CID 143512560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).