5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C19H16FN5O3S2 — CID 162757228

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNc2ccn(C)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H16FN5O3S2/c1-9-17(30-16(22-9)7-21-15-3-4-25(2)24-15)13-8-29-18(23-13)10-6-14(26)11(19(27)28)5-12(10)20/h3-6,8,26H,7H2,1-2H3,(H,21,24)(H,27,28)
InChIKeyVKZMJBRKAANNMM-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.13
Rot. Bonds6

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757228) has the molecular formula C19H16FN5O3S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757228
Molecular FormulaC19H16FN5O3S2
Molecular Weight445.50 g/mol
Exact Mass445.07
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNc2ccn(C)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H16FN5O3S2/c1-9-17(30-16(22-9)7-21-15-3-4-25(2)24-15)13-8-29-18(23-13)10-6-14(26)11(19(27)28)5-12(10)20/h3-6,8,26H,7H2,1-2H3,(H,21,24)(H,27,28)
InChIKeyVKZMJBRKAANNMM-UHFFFAOYSA-N
XLogP4.13
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757228) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNc2ccn(C)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is VKZMJBRKAANNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S2/c1-9-17(30-16(22-9)7-21-15-3-4-25(2)24-15)13-8-29-18(23-13)10-6-14(26)11(19(27)28)5-12(10)20/h3-6,8,26H,7H2,1-2H3,(H,21,24)(H,27,28).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 445.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).