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

C19H18FN3O3S2 — CID 162757201

IUPAC4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC2CCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H18FN3O3S2/c1-9-17(28-16(22-9)7-21-10-3-2-4-10)14-8-27-18(23-14)11-6-15(24)12(19(25)26)5-13(11)20/h5-6,8,10,21,24H,2-4,7H2,1H3,(H,25,26)
InChIKeyWNCURNFKDPDKQJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.43
Rot. Bonds6

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

4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757201) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757201
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC2CCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H18FN3O3S2/c1-9-17(28-16(22-9)7-21-10-3-2-4-10)14-8-27-18(23-14)11-6-15(24)12(19(25)26)5-13(11)20/h5-6,8,10,21,24H,2-4,7H2,1H3,(H,25,26)
InChIKeyWNCURNFKDPDKQJ-UHFFFAOYSA-N
XLogP4.43
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(cyclobutylamino)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-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757201) is 4-[4-[2-[(cyclobutylamino)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-[(cyclobutylamino)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-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC2CCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is WNCURNFKDPDKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-9-17(28-16(22-9)7-21-10-3-2-4-10)14-8-27-18(23-14)11-6-15(24)12(19(25)26)5-13(11)20/h5-6,8,10,21,24H,2-4,7H2,1H3,(H,25,26).
What are the key properties of 4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 419.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(cyclobutylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).