5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H15N3O3S — CID 79397941

IUPAC5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(CCN)cc2)c1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8-11(14(19)20)13(21-17-8)16-12(18)10-4-2-9(3-5-10)6-7-15/h2-5H,6-7,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyAIPAUFLADBBDMF-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.90
Rot. Bonds5

About 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397941) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397941
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(CCN)cc2)c1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8-11(14(19)20)13(21-17-8)16-12(18)10-4-2-9(3-5-10)6-7-15/h2-5H,6-7,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyAIPAUFLADBBDMF-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397941) is 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2ccc(CCN)cc2)c1C(=O)O.
What is the InChIKey of 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is AIPAUFLADBBDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-11(14(19)20)13(21-17-8)16-12(18)10-4-2-9(3-5-10)6-7-15/h2-5H,6-7,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-aminoethyl)benzoyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).