N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide

C25H18FN3O4S — CID 170750876

IUPACN-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(F)cc1[C@H]1NC(=O)c2c3c(cc(NC(=O)c4nsc5ccccc45)c21)OCCO3
InChIInChI=1S/C25H18FN3O4S/c1-12-6-7-13(26)10-15(12)21-19-16(11-17-23(33-9-8-32-17)20(19)24(30)28-21)27-25(31)22-14-4-2-3-5-18(14)34-29-22/h2-7,10-11,21H,8-9H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeySQXUPSFWVOTDNU-OAQYLSRUSA-N
MW475.50 g/mol
LogP4.60
Rot. Bonds3

About N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide

N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 170750876) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID170750876
Molecular FormulaC25H18FN3O4S
Molecular Weight475.50 g/mol
Exact Mass475.10
IUPAC NameN-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(F)cc1[C@H]1NC(=O)c2c3c(cc(NC(=O)c4nsc5ccccc45)c21)OCCO3
InChIInChI=1S/C25H18FN3O4S/c1-12-6-7-13(26)10-15(12)21-19-16(11-17-23(33-9-8-32-17)20(19)24(30)28-21)27-25(31)22-14-4-2-3-5-18(14)34-29-22/h2-7,10-11,21H,8-9H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeySQXUPSFWVOTDNU-OAQYLSRUSA-N
XLogP4.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide with MolForge

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Related Compounds

N-[(7R)-7-(2-chloro-5-fluorophenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750874
N-[6-[(2-chloro-5-fluorophenyl)-(methylamino)methyl]-5-formyl-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-benzothiazole-3-carboxamide
CID 174312470
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166821545
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750860
ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide
CID 170750107
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 155977100
N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822599
N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822742
N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482338
ethyl (8S)-1-(1,2-benzothiazole-3-carbonylamino)-8-(2-chloro-5-fluorophenyl)-6-oxo-5-(piperazin-1-ylmethyl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate
CID 166482300
N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
CID 166482789

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide (CID 170750876) is N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide is Cc1ccc(F)cc1[C@H]1NC(=O)c2c3c(cc(NC(=O)c4nsc5ccccc45)c21)OCCO3.
What is the InChIKey of N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is SQXUPSFWVOTDNU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c1-12-6-7-13(26)10-15(12)21-19-16(11-17-23(33-9-8-32-17)20(19)24(30)28-21)27-25(31)22-14-4-2-3-5-18(14)34-29-22/h2-7,10-11,21H,8-9H2,1H3,(H,27,31)(H,28,30)/t21-/m1/s1.
What are the key properties of N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide?
N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 170750876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).