4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid

C13H17N3O4S — CID 155964592

IUPAC4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19/h7-8H,1-6H2,(H2,14,15)(H,18,19)
InChIKeyTUZATISQZYMZNR-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.46
Rot. Bonds2

About 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid

4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid (PubChem CID 155964592) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid
PubChem CID155964592
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19/h7-8H,1-6H2,(H2,14,15)(H,18,19)
InChIKeyTUZATISQZYMZNR-UHFFFAOYSA-N
XLogP0.46
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
4-[(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166337907
2-[4-(Morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 10040991
2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 58695845
Formic acid;2-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 87539567
Carbamimidoyl-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamic acid
CID 91556517
formic acid;2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 157204676
formic acid;2-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 161179821
4-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)morpholine-3-carboxylic acid
CID 65526979
1-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)-4-methylpiperidine-3-carboxylic acid
CID 155959840
4-[(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 166337908
2-[Acetyl-[[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholin-2-yl]methyl]amino]acetic acid
CID 166343820

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid?
The IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid (CID 155964592) is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid is Nc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O.
What is the InChIKey of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid?
The InChIKey is TUZATISQZYMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19/h7-8H,1-6H2,(H2,14,15)(H,18,19).
What are the key properties of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid?
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid is sourced from PubChem (CID 155964592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).