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

C16H20FN3O7S — CID 90301201

IUPAC[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCC1(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S(=O)(=O)C1CCO
InChIInChI=1S/C16H20FN3O7S/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/h4-5,8,12,21H,6-7H2,1-3H3,(H,18,19)(H,22,23)
InChIKeyCLWHUFNRYHKWJW-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.57
Rot. Bonds4

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

[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid (PubChem CID 90301201) has the molecular formula C16H20FN3O7S and a molecular weight of 417.42 g/mol. Its IUPAC name is [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid.

Molecular Properties

Compound Name[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
PubChem CID90301201
Molecular FormulaC16H20FN3O7S
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC Name[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCC1(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S(=O)(=O)C1CCO
InChIInChI=1S/C16H20FN3O7S/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/h4-5,8,12,21H,6-7H2,1-3H3,(H,18,19)(H,22,23)
InChIKeyCLWHUFNRYHKWJW-UHFFFAOYSA-N
XLogP1.57
TPSA159.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.57
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The IUPAC name of [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) is [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid.
What is the SMILES notation for [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The canonical SMILES for [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid is CC1(c2cc([N+](=O)[O-])ccc2F)N=C(NC(=O)O)C(C)(C)S(=O)(=O)C1CCO.
What is the InChIKey of [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The InChIKey is CLWHUFNRYHKWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O7S/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/h4-5,8,12,21H,6-7H2,1-3H3,(H,18,19)(H,22,23).
What are the key properties of [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid has a molecular weight of 417.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid is sourced from PubChem (CID 90301201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).