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

C20H22FN3O3S2 — CID 162757267

IUPAC4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNCC(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H22FN3O3S2/c1-10-17(29-16(23-10)7-22-9-20(2,3)4)14-8-28-18(24-14)11-6-15(25)12(19(26)27)5-13(11)21/h5-6,8,22,25H,7,9H2,1-4H3,(H,26,27)
InChIKeyYYUCNTSLHNIHCA-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.92
Rot. Bonds6

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

4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757267) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757267
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNCC(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H22FN3O3S2/c1-10-17(29-16(23-10)7-22-9-20(2,3)4)14-8-28-18(24-14)11-6-15(25)12(19(26)27)5-13(11)21/h5-6,8,22,25H,7,9H2,1-4H3,(H,26,27)
InChIKeyYYUCNTSLHNIHCA-UHFFFAOYSA-N
XLogP4.92
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757267) is 4-[4-[2-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNCC(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is YYUCNTSLHNIHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-10-17(29-16(23-10)7-22-9-20(2,3)4)14-8-28-18(24-14)11-6-15(25)12(19(26)27)5-13(11)21/h5-6,8,22,25H,7,9H2,1-4H3,(H,26,27).
What are the key properties of 4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 435.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2,2-dimethylpropylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).