[(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

C16H22FN3O7S — CID 121266581

IUPAC[(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
SMILESCC1(C)C(NC(=O)O)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S1(O)O
InChIInChI=1S/C16H22FN3O7S/c1-15(2)13(18-14(22)23)19-16(3,12(6-7-21)28(15,26)27)10-8-9(20(24)25)4-5-11(10)17/h4-5,8,12,21,26-27H,6-7H2,1-3H3,(H,18,19)(H,22,23)/t12-,16+/m0/s1
InChIKeyQVDSIICDSWQEBS-BLLLJJGKSA-N
MW419.43 g/mol
LogP2.91
Rot. Bonds4

About [(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

[(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 (PubChem CID 121266581) has the molecular formula C16H22FN3O7S and a molecular weight of 419.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121266581
Molecular FormulaC16H22FN3O7S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC Name[(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
SMILESCC1(C)C(NC(=O)O)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S1(O)O
InChIInChI=1S/C16H22FN3O7S/c1-15(2)13(18-14(22)23)19-16(3,12(6-7-21)28(15,26)27)10-8-9(20(24)25)4-5-11(10)17/h4-5,8,12,21,26-27H,6-7H2,1-3H3,(H,18,19)(H,22,23)/t12-,16+/m0/s1
InChIKeyQVDSIICDSWQEBS-BLLLJJGKSA-N
XLogP2.91
TPSA165.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

[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
[(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
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
CID 121468464
[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
(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
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
(5R)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 118073003
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
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
(3R,4aS,5S,7aS)-2-amino-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342127
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
N-[2-(2-hydroxyethyl)-4-nitrophenyl]acetamide
CID 141224369

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)C(NC(=O)O)=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)[C@H](CCO)S1(O)O.
What is the InChIKey of [(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?
The InChIKey is QVDSIICDSWQEBS-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H22FN3O7S/c1-15(2)13(18-14(22)23)19-16(3,12(6-7-21)28(15,26)27)10-8-9(20(24)25)4-5-11(10)17/h4-5,8,12,21,26-27H,6-7H2,1-3H3,(H,18,19)(H,22,23)/t12-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 419.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121266581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).