3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

C17H20FN3O5S — CID 18550546

IUPAC3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)c(F)c1
InChIInChI=1S/C17H20FN3O5S/c1-9-3-4-11(12(18)5-9)8-26-14-13(16(23)24)15(27-21-14)20-17(25)19-6-10(2)7-22/h3-5,10,22H,6-8H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyLQZZSAKYYRFJQT-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.62
Rot. Bonds8

About 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550546) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550546
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)c(F)c1
InChIInChI=1S/C17H20FN3O5S/c1-9-3-4-11(12(18)5-9)8-26-14-13(16(23)24)15(27-21-14)20-17(25)19-6-10(2)7-22/h3-5,10,22H,6-8H2,1-2H3,(H,23,24)(H2,19,20,25)
InChIKeyLQZZSAKYYRFJQT-UHFFFAOYSA-N
XLogP2.62
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550555
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550282
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550904
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550546) is 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is Cc1ccc(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is LQZZSAKYYRFJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-9-3-4-11(12(18)5-9)8-26-14-13(16(23)24)15(27-21-14)20-17(25)19-6-10(2)7-22/h3-5,10,22H,6-8H2,1-2H3,(H,23,24)(H2,19,20,25).
What are the key properties of 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).