[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C20H16F2N2O7S — CID 17476378

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1cc(COC(=O)C23CCC(=O)N2c2ccccc2S3)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H16F2N2O7S/c1-29-14-8-11(13(24(27)28)9-15(14)31-19(21)22)10-30-18(26)20-7-6-17(25)23(20)12-4-2-3-5-16(12)32-20/h2-5,8-9,19H,6-7,10H2,1H3
InChIKeyJQZLUOGCLUYGJD-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.88
Rot. Bonds7

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 17476378) has the molecular formula C20H16F2N2O7S and a molecular weight of 466.42 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID17476378
Molecular FormulaC20H16F2N2O7S
Molecular Weight466.42 g/mol
Exact Mass466.06
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1cc(COC(=O)C23CCC(=O)N2c2ccccc2S3)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C20H16F2N2O7S/c1-29-14-8-11(13(24(27)28)9-15(14)31-19(21)22)10-30-18(26)20-7-6-17(25)23(20)12-4-2-3-5-16(12)32-20/h2-5,8-9,19H,6-7,10H2,1H3
InChIKeyJQZLUOGCLUYGJD-UHFFFAOYSA-N
XLogP3.88
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538742
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55459245
N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573795
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706440
(2S)-1-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-2-methyl-2,3-dihydroindole
CID 34598561
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55473263
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55460305
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 17476378) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is COc1cc(COC(=O)C23CCC(=O)N2c2ccccc2S3)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is JQZLUOGCLUYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O7S/c1-29-14-8-11(13(24(27)28)9-15(14)31-19(21)22)10-30-18(26)20-7-6-17(25)23(20)12-4-2-3-5-16(12)32-20/h2-5,8-9,19H,6-7,10H2,1H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 466.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 17476378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).