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

C16H20F3N3O6S — CID 166337907

IUPAC4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4S.C2HF3O2/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14;3-2(4,5)1(6)7/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20);(H,6,7)
InChIKeyWRVLNIJFYVSWQU-UHFFFAOYSA-N
MW439.41 g/mol
LogP1.53
Rot. Bonds3

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

4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166337907) has the molecular formula C16H20F3N3O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166337907
Molecular FormulaC16H20F3N3O6S
Molecular Weight439.41 g/mol
Exact Mass439.10
IUPAC Name4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4S.C2HF3O2/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14;3-2(4,5)1(6)7/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20);(H,6,7)
InChIKeyWRVLNIJFYVSWQU-UHFFFAOYSA-N
XLogP1.53
TPSA151.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.53
H-Bond Donors ≤ 54
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)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-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)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1.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)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WRVLNIJFYVSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S.C2HF3O2/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14;3-2(4,5)1(6)7/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20);(H,6,7).
What are the key properties of 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 439.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 4 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)amino]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166337907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).