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

C16H15BrF2N4O6S — CID 11443585

IUPAC4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)O
InChIInChI=1S/C16H15BrF2N4O6S/c17-6-1-9(18)8(10(19)2-6)5-29-14-12(13(20)27)15(30-23-14)22-16(28)21-4-7(24)3-11(25)26/h1-2,7,24H,3-5H2,(H2,20,27)(H,25,26)(H2,21,22,28)
InChIKeyABMPYDRBNMDPFG-UHFFFAOYSA-N
MW509.29 g/mol
LogP1.82
Rot. Bonds9

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

4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 11443585) has the molecular formula C16H15BrF2N4O6S and a molecular weight of 509.29 g/mol. Its IUPAC name is 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID11443585
Molecular FormulaC16H15BrF2N4O6S
Molecular Weight509.29 g/mol
Exact Mass507.99
IUPAC Name4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)O
InChIInChI=1S/C16H15BrF2N4O6S/c17-6-1-9(18)8(10(19)2-6)5-29-14-12(13(20)27)15(30-23-14)22-16(28)21-4-7(24)3-11(25)26/h1-2,7,24H,3-5H2,(H2,20,27)(H,25,26)(H2,21,22,28)
InChIKeyABMPYDRBNMDPFG-UHFFFAOYSA-N
XLogP1.82
TPSA163.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.29
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
CID 11421697
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 11387630
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-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 143098095
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-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid (CID 11443585) is 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid is NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)O.
What is the InChIKey of 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ABMPYDRBNMDPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4O6S/c17-6-1-9(18)8(10(19)2-6)5-29-14-12(13(20)27)15(30-23-14)22-16(28)21-4-7(24)3-11(25)26/h1-2,7,24H,3-5H2,(H2,20,27)(H,25,26)(H2,21,22,28).
What are the key properties of 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid?
4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 509.29 g/mol, XLogP of 1.82, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 11443585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).