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

C15H18F3N3O6S — CID 155964591

IUPAC4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O4S.C2HF3O2/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19;3-2(4,5)1(6)7/h7-8H,1-6H2,(H2,14,15)(H,18,19);(H,6,7)
InChIKeyCQHJWOAEXWVGLB-UHFFFAOYSA-N
MW425.39 g/mol
LogP1.09
Rot. Bonds2

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

4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155964591) has the molecular formula C15H18F3N3O6S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155964591
Molecular FormulaC15H18F3N3O6S
Molecular Weight425.39 g/mol
Exact Mass425.09
IUPAC Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O4S.C2HF3O2/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19;3-2(4,5)1(6)7/h7-8H,1-6H2,(H2,14,15)(H,18,19);(H,6,7)
InChIKeyCQHJWOAEXWVGLB-UHFFFAOYSA-N
XLogP1.09
TPSA143.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155964591) is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nc2c(s1)CCCC2C(=O)N1CCOCC1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CQHJWOAEXWVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S.C2HF3O2/c14-13-15-10-7(2-1-3-9(10)21-13)11(17)16-4-5-20-6-8(16)12(18)19;3-2(4,5)1(6)7/h7-8H,1-6H2,(H2,14,15)(H,18,19);(H,6,7).
What are the key properties of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 425.39 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155964591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).