5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid

C13H12FN3O2S — CID 177014054

IUPAC5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid
SMILESCc1ncc(/C(N)=N/c2cc(C(=O)O)c(F)cc2C)s1
InChIInChI=1S/C13H12FN3O2S/c1-6-3-9(14)8(13(18)19)4-10(6)17-12(15)11-5-16-7(2)20-11/h3-5H,1-2H3,(H2,15,17)(H,18,19)
InChIKeyUTACWVCRMLEWGC-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.63
Rot. Bonds3

About 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid

5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid (PubChem CID 177014054) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid
PubChem CID177014054
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid
SMILESCc1ncc(/C(N)=N/c2cc(C(=O)O)c(F)cc2C)s1
InChIInChI=1S/C13H12FN3O2S/c1-6-3-9(14)8(13(18)19)4-10(6)17-12(15)11-5-16-7(2)20-11/h3-5H,1-2H3,(H2,15,17)(H,18,19)
InChIKeyUTACWVCRMLEWGC-UHFFFAOYSA-N
XLogP2.63
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid (CID 177014054) is 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid is Cc1ncc(/C(N)=N/c2cc(C(=O)O)c(F)cc2C)s1.
What is the InChIKey of 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid?
The InChIKey is UTACWVCRMLEWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-6-3-9(14)8(13(18)19)4-10(6)17-12(15)11-5-16-7(2)20-11/h3-5H,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid?
5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(2-methyl-1,3-thiazol-5-yl)methylidene]amino]-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 177014054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).