5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C21H21FN4O5S2 — CID 162757100

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COC(=O)N2CCN(C)CC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H21FN4O5S2/c1-11-18(33-17(23-11)9-31-21(30)26-5-3-25(2)4-6-26)15-10-32-19(24-15)12-8-16(27)13(20(28)29)7-14(12)22/h7-8,10,27H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyUOWJMIJSNANOKX-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.67
Rot. Bonds5

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757100) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757100
Molecular FormulaC21H21FN4O5S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(COC(=O)N2CCN(C)CC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H21FN4O5S2/c1-11-18(33-17(23-11)9-31-21(30)26-5-3-25(2)4-6-26)15-10-32-19(24-15)12-8-16(27)13(20(28)29)7-14(12)22/h7-8,10,27H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyUOWJMIJSNANOKX-UHFFFAOYSA-N
XLogP3.67
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-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-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757100) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-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-[(4-methylpiperazine-1-carbonyl)oxymethyl]-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-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(COC(=O)N2CCN(C)CC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is UOWJMIJSNANOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-11-18(33-17(23-11)9-31-21(30)26-5-3-25(2)4-6-26)15-10-32-19(24-15)12-8-16(27)13(20(28)29)7-14(12)22/h7-8,10,27H,3-6,9H2,1-2H3,(H,28,29).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 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-[(4-methylpiperazine-1-carbonyl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).