[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid

C11H8FN3O4S — CID 67466533

IUPAC[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid
SMILESO=C(O)N(c1ccccc1[N+](=O)[O-])C(F)c1nccs1
InChIInChI=1S/C11H8FN3O4S/c12-9(10-13-5-6-20-10)14(11(16)17)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17)
InChIKeyBLRMCOPXJBPIMZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.20
Rot. Bonds4

About [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid

[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid (PubChem CID 67466533) has the molecular formula C11H8FN3O4S and a molecular weight of 297.27 g/mol. Its IUPAC name is [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid
PubChem CID67466533
Molecular FormulaC11H8FN3O4S
Molecular Weight297.27 g/mol
Exact Mass297.02
IUPAC Name[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid
SMILESO=C(O)N(c1ccccc1[N+](=O)[O-])C(F)c1nccs1
InChIInChI=1S/C11H8FN3O4S/c12-9(10-13-5-6-20-10)14(11(16)17)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17)
InChIKeyBLRMCOPXJBPIMZ-UHFFFAOYSA-N
XLogP3.20
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

N'-[(anilinocarbonyl)oxy]-5-nitro-1,3-thiazole-2-carboximidamide
CID 5929442
[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate
CID 2743684
Fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid
CID 87410664
(2-Fluorophenyl)-(1,3-thiazol-5-yl)carbamic acid
CID 174737764
(2,6-Difluorophenyl)-(1,3-thiazol-5-yl)carbamic acid
CID 174737769
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54868770
4-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55028116
5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 55067916
2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 55175805
5-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 55175807
2-fluoro-4-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 60966212

Frequently Asked Questions

What is the IUPAC name of [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid?
The IUPAC name of [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid (CID 67466533) is [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid.
What is the SMILES notation for [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid?
The canonical SMILES for [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid is O=C(O)N(c1ccccc1[N+](=O)[O-])C(F)c1nccs1.
What is the InChIKey of [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid?
The InChIKey is BLRMCOPXJBPIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S/c12-9(10-13-5-6-20-10)14(11(16)17)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17).
What are the key properties of [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid?
[fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid has a molecular weight of 297.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(1,3-thiazol-2-yl)methyl]-(2-nitrophenyl)carbamic acid is sourced from PubChem (CID 67466533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).