N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide

C9H10F3N3OS — CID 88558460

IUPACN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(s1)C[C@@H](NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7(16)14-4-1-2-5-6(3-4)17-8(13)15-5/h4H,1-3H2,(H2,13,15)(H,14,16)/t4-/m0/s1
InChIKeyOIZSRDTYTDCANK-BYPYZUCNSA-N
MW265.26 g/mol
LogP1.26
Rot. Bonds1

About N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide

N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 88558460) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
PubChem CID88558460
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(s1)C[C@@H](NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C9H10F3N3OS/c10-9(11,12)7(16)14-4-1-2-5-6(3-4)17-8(13)15-5/h4H,1-3H2,(H2,13,15)(H,14,16)/t4-/m0/s1
InChIKeyOIZSRDTYTDCANK-BYPYZUCNSA-N
XLogP1.26
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide (CID 88558460) is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide is Nc1nc2c(s1)C[C@@H](NC(=O)C(F)(F)F)CC2.
What is the InChIKey of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OIZSRDTYTDCANK-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c10-9(11,12)7(16)14-4-1-2-5-6(3-4)17-8(13)15-5/h4H,1-3H2,(H2,13,15)(H,14,16)/t4-/m0/s1.
What are the key properties of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide?
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 265.26 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).