[(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

C17H22FN3O6S — CID 90301323

IUPAC[(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
SMILESC=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S1(O)O
InChIInChI=1S/C17H22FN3O6S/c1-5-6-13-17(4,11-9-10(21(24)25)7-8-12(11)18)20-14(19-15(22)23)16(2,3)28(13,26)27/h5,7-9,13,26-27H,1,6H2,2-4H3,(H,19,20)(H,22,23)/t13-,17+/m0/s1
InChIKeyUFIFHXWSRMCHCI-SUMWQHHRSA-N
MW415.44 g/mol
LogP4.10
Rot. Bonds4

About [(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

[(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 (PubChem CID 90301323) has the molecular formula C17H22FN3O6S and a molecular weight of 415.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90301323
Molecular FormulaC17H22FN3O6S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name[(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
SMILESC=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S1(O)O
InChIInChI=1S/C17H22FN3O6S/c1-5-6-13-17(4,11-9-10(21(24)25)7-8-12(11)18)20-14(19-15(22)23)16(2,3)28(13,26)27/h5,7-9,13,26-27H,1,6H2,2-4H3,(H,19,20)(H,22,23)/t13-,17+/m0/s1
InChIKeyUFIFHXWSRMCHCI-SUMWQHHRSA-N
XLogP4.10
TPSA145.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-2-(2-hydroxyethyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 121266581
[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
[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
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 121468464
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
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
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
3-amino-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-6-one
CID 129202135
(4R,5R,6S)-5-fluoro-6-(1-fluorocyclopropyl)-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 126682366
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68589859
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@H]1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S1(O)O.
What is the InChIKey of [(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?
The InChIKey is UFIFHXWSRMCHCI-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22FN3O6S/c1-5-6-13-17(4,11-9-10(21(24)25)7-8-12(11)18)20-14(19-15(22)23)16(2,3)28(13,26)27/h5,7-9,13,26-27H,1,6H2,2-4H3,(H,19,20)(H,22,23)/t13-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90301323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).