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

C24H15ClFN3O4S — CID 170750874

IUPACN-[(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
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3nsc4ccccc34)cc3c(c21)OCCO3
InChIInChI=1S/C24H15ClFN3O4S/c25-14-6-5-11(26)9-13(14)20-18-15(10-16-22(33-8-7-32-16)19(18)23(30)28-20)27-24(31)21-12-3-1-2-4-17(12)34-29-21/h1-6,9-10,20H,7-8H2,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyWCZRQNXBPZHOKK-FQEVSTJZSA-N
MW495.92 g/mol
LogP4.95
Rot. Bonds3

About 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

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 (PubChem CID 170750874) has the molecular formula C24H15ClFN3O4S and a molecular weight of 495.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170750874
Molecular FormulaC24H15ClFN3O4S
Molecular Weight495.92 g/mol
Exact Mass495.05
IUPAC NameN-[(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
SMILESO=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3nsc4ccccc34)cc3c(c21)OCCO3
InChIInChI=1S/C24H15ClFN3O4S/c25-14-6-5-11(26)9-13(14)20-18-15(10-16-22(33-8-7-32-16)19(18)23(30)28-20)27-24(31)21-12-3-1-2-4-17(12)34-29-21/h1-6,9-10,20H,7-8H2,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyWCZRQNXBPZHOKK-FQEVSTJZSA-N
XLogP4.95
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-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
N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750895
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750941
(3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 170750869
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
N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-[(1,1-dioxothian-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482813
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
N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482167
N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482140

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3nsc4ccccc34)cc3c(c21)OCCO3.
What is the InChIKey of 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?
The InChIKey is WCZRQNXBPZHOKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15ClFN3O4S/c25-14-6-5-11(26)9-13(14)20-18-15(10-16-22(33-8-7-32-16)19(18)23(30)28-20)27-24(31)21-12-3-1-2-4-17(12)34-29-21/h1-6,9-10,20H,7-8H2,(H,27,31)(H,28,30)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 495.92 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170750874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).