[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C22H28FN3O8S — CID 90301762

IUPAC[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC=CCC1C(C)(c2cc([N+](=O)[O-])ccc2F)N=C(N(C(=O)O)C(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C22H28FN3O8S/c1-8-9-16-22(7,14-12-13(26(30)31)10-11-15(14)23)24-17(21(5,6)35(16,32)33)25(18(27)28)19(29)34-20(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,27,28)
InChIKeyKXADRDOXDRDOAX-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.41
Rot. Bonds4

About [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 90301762) has the molecular formula C22H28FN3O8S and a molecular weight of 513.54 g/mol. Its IUPAC name is [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID90301762
Molecular FormulaC22H28FN3O8S
Molecular Weight513.54 g/mol
Exact Mass513.16
IUPAC Name[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC=CCC1C(C)(c2cc([N+](=O)[O-])ccc2F)N=C(N(C(=O)O)C(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C22H28FN3O8S/c1-8-9-16-22(7,14-12-13(26(30)31)10-11-15(14)23)24-17(21(5,6)35(16,32)33)25(18(27)28)19(29)34-20(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,27,28)
InChIKeyKXADRDOXDRDOAX-UHFFFAOYSA-N
XLogP4.41
TPSA156.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-1,1-dihydroxy-3,6,6-trimethyl-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301323
tert-butyl N-[(4aR,11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzothiepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86728138
[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301201
tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90301449
[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-1,1-dihydroxy-2-(2-hydroxyethyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 121266581
[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
CID 90301451
sodium;2-[(4aS,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;2-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;tert-butyl N-[(4aS,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,11bR)-10-[2-(5-chloro-3-methyl-2-pyridinyl)-2-oxoethyl]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-10-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3R)-3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;hydride
CID 162090896
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126488031
tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 162048452
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 90301762) is [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is C=CCC1C(C)(c2cc([N+](=O)[O-])ccc2F)N=C(N(C(=O)O)C(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.
What is the InChIKey of [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is KXADRDOXDRDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O8S/c1-8-9-16-22(7,14-12-13(26(30)31)10-11-15(14)23)24-17(21(5,6)35(16,32)33)25(18(27)28)19(29)34-20(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,27,28).
What are the key properties of [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 513.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 90301762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).