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

C19H18FN3O5S2 — CID 162757174

IUPAC4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(COCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H18FN3O5S2/c1-9-17(30-15(21-9)6-28-7-16(25)23(2)3)13-8-29-18(22-13)10-5-14(24)11(19(26)27)4-12(10)20/h4-5,8,24H,6-7H2,1-3H3,(H,26,27)
InChIKeyPDWSSJQPVGZIRH-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.39
Rot. Bonds7

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

4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757174) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]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-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757174
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(COCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H18FN3O5S2/c1-9-17(30-15(21-9)6-28-7-16(25)23(2)3)13-8-29-18(22-13)10-5-14(24)11(19(26)27)4-12(10)20/h4-5,8,24H,6-7H2,1-3H3,(H,26,27)
InChIKeyPDWSSJQPVGZIRH-UHFFFAOYSA-N
XLogP3.39
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]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-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757174) is 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]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-(dimethylamino)-2-oxoethoxy]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-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(COCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is PDWSSJQPVGZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c1-9-17(30-15(21-9)6-28-7-16(25)23(2)3)13-8-29-18(22-13)10-5-14(24)11(19(26)27)4-12(10)20/h4-5,8,24H,6-7H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-(dimethylamino)-2-oxoethoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).