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

C17H19F2N3O5S — CID 18550931

IUPAC3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)cc1F
InChIInChI=1S/C17H19F2N3O5S/c1-8(6-23)5-20-17(26)21-15-13(16(24)25)14(22-28-15)27-7-10-4-11(18)9(2)3-12(10)19/h3-4,8,23H,5-7H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyZHUVCSNGRABKEZ-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.76
Rot. Bonds8

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

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550931) has the molecular formula C17H19F2N3O5S and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550931
Molecular FormulaC17H19F2N3O5S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)cc1F
InChIInChI=1S/C17H19F2N3O5S/c1-8(6-23)5-20-17(26)21-15-13(16(24)25)14(22-28-15)27-7-10-4-11(18)9(2)3-12(10)19/h3-4,8,23H,5-7H2,1-2H3,(H,24,25)(H2,20,21,26)
InChIKeyZHUVCSNGRABKEZ-UHFFFAOYSA-N
XLogP2.76
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550904
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
methyl 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 66671092
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550120
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550100
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550931) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCC(C)CO)c2C(=O)O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZHUVCSNGRABKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5S/c1-8(6-23)5-20-17(26)21-15-13(16(24)25)14(22-28-15)27-7-10-4-11(18)9(2)3-12(10)19/h3-4,8,23H,5-7H2,1-2H3,(H,24,25)(H2,20,21,26).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).