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

C11H8FN3O4S — CID 87410664

IUPACfluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid
SMILESO=C(O)N(F)C(c1nccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4S/c12-14(11(16)17)9(10-13-5-6-20-10)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17)
InChIKeyDMQFEUOJGVLSDV-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.01
Rot. Bonds4

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

fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid (PubChem CID 87410664) has the molecular formula C11H8FN3O4S and a molecular weight of 297.27 g/mol. Its IUPAC name is fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Namefluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid
PubChem CID87410664
Molecular FormulaC11H8FN3O4S
Molecular Weight297.27 g/mol
Exact Mass297.02
IUPAC Namefluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid
SMILESO=C(O)N(F)C(c1nccs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4S/c12-14(11(16)17)9(10-13-5-6-20-10)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17)
InChIKeyDMQFEUOJGVLSDV-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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 fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid?
The IUPAC name of fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid (CID 87410664) is fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid.
What is the SMILES notation for fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid?
The canonical SMILES for fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid is O=C(O)N(F)C(c1nccs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid?
The InChIKey is DMQFEUOJGVLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S/c12-14(11(16)17)9(10-13-5-6-20-10)7-3-1-2-4-8(7)15(18)19/h1-6,9H,(H,16,17).
What are the key properties of fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid?
fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid has a molecular weight of 297.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[(2-nitrophenyl)-(1,3-thiazol-2-yl)methyl]carbamic acid is sourced from PubChem (CID 87410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).