2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H12FN3O3S — CID 66374408

IUPAC2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc(F)cc1C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H12FN3O3S/c14-7-1-2-9(15)8(5-7)12(18)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20)
InChIKeyAKRZWMPEZXBXSE-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374408) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374408
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc(F)cc1C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H12FN3O3S/c14-7-1-2-9(15)8(5-7)12(18)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20)
InChIKeyAKRZWMPEZXBXSE-UHFFFAOYSA-N
XLogP1.54
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 63238603
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
2-amino-5-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238947
2-[2-[(4-amino-3-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374980
2-[2-[(2-fluoro-5-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372733
2-amino-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 54915790
2-[2-[(3-fluoropyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375227
2-[2-[(5-bromo-2-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107729424
2-[2-[(2-fluoro-6-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107013694
2-amino-5-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106413315
3-amino-2,5-difluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 107121045
2-[2-[[4-(dimethylamino)-3-fluorobenzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 167775492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374408) is 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is Nc1ccc(F)cc1C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AKRZWMPEZXBXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-7-1-2-9(15)8(5-7)12(18)16-4-3-11-17-10(6-21-11)13(19)20/h1-2,5-6H,3-4,15H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).