2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C14H15N3O3S — CID 66379052

IUPAC2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(CN)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H15N3O3S/c1-8(13-17-11(7-21-13)14(19)20)16-12(18)10-4-2-9(6-15)3-5-10/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyCJYPXYOBEUEVKF-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.79
Rot. Bonds5

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

2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379052) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379052
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(CN)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H15N3O3S/c1-8(13-17-11(7-21-13)14(19)20)16-12(18)10-4-2-9(6-15)3-5-10/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyCJYPXYOBEUEVKF-UHFFFAOYSA-N
XLogP1.79
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378644
2-[1-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381173
2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380793
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-[(2-methylpyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106752684
4-N-[1-(4-ethyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
CID 126827825
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(2-fluoro-3-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81480664
2-[1-[(6-oxo-1H-pyridazine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66379052) is 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1ccc(CN)cc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJYPXYOBEUEVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8(13-17-11(7-21-13)14(19)20)16-12(18)10-4-2-9(6-15)3-5-10/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).