7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid

C19H21BrF2N4O7S — CID 11421697

IUPAC7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)CC(O)CC(=O)O
InChIInChI=1S/C19H21BrF2N4O7S/c20-8-3-12(21)11(13(22)4-8)7-33-17-15(16(23)31)18(34-26-17)25-19(32)24-2-1-9(27)5-10(28)6-14(29)30/h3-4,9-10,27-28H,1-2,5-7H2,(H2,23,31)(H,29,30)(H2,24,25,32)
InChIKeyGLYLPIYYWUVHQT-UHFFFAOYSA-N
MW567.37 g/mol
LogP1.96
Rot. Bonds12

About 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid

7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid (PubChem CID 11421697) has the molecular formula C19H21BrF2N4O7S and a molecular weight of 567.37 g/mol. Its IUPAC name is 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
PubChem CID11421697
Molecular FormulaC19H21BrF2N4O7S
Molecular Weight567.37 g/mol
Exact Mass566.03
IUPAC Name7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)CC(O)CC(=O)O
InChIInChI=1S/C19H21BrF2N4O7S/c20-8-3-12(21)11(13(22)4-8)7-33-17-15(16(23)31)18(34-26-17)25-19(32)24-2-1-9(27)5-10(28)6-14(29)30/h3-4,9-10,27-28H,1-2,5-7H2,(H2,23,31)(H,29,30)(H2,24,25,32)
InChIKeyGLYLPIYYWUVHQT-UHFFFAOYSA-N
XLogP1.96
TPSA184.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.37
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 11443585
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 143098095
5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 11375194
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 11387630
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
CID 176945054
CID 176945054
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[4-[[4-carbamoyl-3-[(4-chloro-2,6-difluorophenyl)methoxy]-1,2-thiazol-5-yl]carbamoylamino]-2-hydroxybutanoyl]-1,3-oxazolidine-4-carboxylic acid
CID 11478581
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550282

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid (CID 11421697) is 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid is NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid?
The InChIKey is GLYLPIYYWUVHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N4O7S/c20-8-3-12(21)11(13(22)4-8)7-33-17-15(16(23)31)18(34-26-17)25-19(32)24-2-1-9(27)5-10(28)6-14(29)30/h3-4,9-10,27-28H,1-2,5-7H2,(H2,23,31)(H,29,30)(H2,24,25,32).
What are the key properties of 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid?
7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid has a molecular weight of 567.37 g/mol, XLogP of 1.96, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11421697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).