4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

C22H14FN5O4S2 — CID 162757303

IUPAC4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)c2cccc(C#N)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H14FN5O4S2/c1-10-19(34-18(26-10)8-25-20(30)15-4-2-3-11(7-24)27-15)16-9-33-21(28-16)12-6-17(29)13(22(31)32)5-14(12)23/h2-6,9,29H,8H2,1H3,(H,25,30)(H,31,32)
InChIKeyBRRRIAJXPKFGSO-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.98
Rot. Bonds6

About 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid

4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757303) has the molecular formula C22H14FN5O4S2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757303
Molecular FormulaC22H14FN5O4S2
Molecular Weight495.52 g/mol
Exact Mass495.05
IUPAC Name4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)c2cccc(C#N)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C22H14FN5O4S2/c1-10-19(34-18(26-10)8-25-20(30)15-4-2-3-11(7-24)27-15)16-9-33-21(28-16)12-6-17(29)13(22(31)32)5-14(12)23/h2-6,9,29H,8H2,1H3,(H,25,30)(H,31,32)
InChIKeyBRRRIAJXPKFGSO-UHFFFAOYSA-N
XLogP3.98
TPSA149.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid with MolForge

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Related Compounds

US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 199
CID 162757024
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 259
CID 162757046
US20230348450, Example 114
CID 162757067
US20230348450, Example 127
CID 162757082
US20230348450, Example 198
CID 162757089
US20230348450, Example 151
CID 162757091
US20230348450, Example 118
CID 162757100
US20230348450, Example 171
CID 162757102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757303) is 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-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-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)c2cccc(C#N)n2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is BRRRIAJXPKFGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O4S2/c1-10-19(34-18(26-10)8-25-20(30)15-4-2-3-11(7-24)27-15)16-9-33-21(28-16)12-6-17(29)13(22(31)32)5-14(12)23/h2-6,9,29H,8H2,1H3,(H,25,30)(H,31,32).
What are the key properties of 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 495.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).