4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

C15H12FN3O3S2 — CID 162757313

IUPAC4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C15H12FN3O3S2/c1-6-13(24-12(4-17)18-6)10-5-23-14(19-10)7-3-11(20)8(15(21)22)2-9(7)16/h2-3,5,20H,4,17H2,1H3,(H,21,22)
InChIKeyVQMBTKFCDVXRJE-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.24
Rot. Bonds4

About 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757313) has the molecular formula C15H12FN3O3S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757313
Molecular FormulaC15H12FN3O3S2
Molecular Weight365.41 g/mol
Exact Mass365.03
IUPAC Name4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C15H12FN3O3S2/c1-6-13(24-12(4-17)18-6)10-5-23-14(19-10)7-3-11(20)8(15(21)22)2-9(7)16/h2-3,5,20H,4,17H2,1H3,(H,21,22)
InChIKeyVQMBTKFCDVXRJE-UHFFFAOYSA-N
XLogP3.24
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757313) is 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is VQMBTKFCDVXRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S2/c1-6-13(24-12(4-17)18-6)10-5-23-14(19-10)7-3-11(20)8(15(21)22)2-9(7)16/h2-3,5,20H,4,17H2,1H3,(H,21,22).
What are the key properties of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).