4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline

C11H10FN3O2S — CID 43425417

IUPAC4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline
SMILESCc1nc(CNc2ccc(F)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C11H10FN3O2S/c1-7-14-9(6-18-7)5-13-8-2-3-10(12)11(4-8)15(16)17/h2-4,6,13H,5H2,1H3
InChIKeyATAMSLVKKYFLAG-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.11
Rot. Bonds4

About 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline

4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline (PubChem CID 43425417) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline
PubChem CID43425417
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline
SMILESCc1nc(CNc2ccc(F)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C11H10FN3O2S/c1-7-14-9(6-18-7)5-13-8-2-3-10(12)11(4-8)15(16)17/h2-4,6,13H,5H2,1H3
InChIKeyATAMSLVKKYFLAG-UHFFFAOYSA-N
XLogP3.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline?
The IUPAC name of 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline (CID 43425417) is 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline is Cc1nc(CNc2ccc(F)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline?
The InChIKey is ATAMSLVKKYFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-7-14-9(6-18-7)5-13-8-2-3-10(12)11(4-8)15(16)17/h2-4,6,13H,5H2,1H3.
What are the key properties of 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline?
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline has a molecular weight of 267.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 43425417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).