1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone

C9H10N2OS — CID 112712848

IUPAC1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone
SMILESNCC(=O)C1=CC2C=NSC2C=C1
InChIInChI=1S/C9H10N2OS/c10-4-8(12)6-1-2-9-7(3-6)5-11-13-9/h1-3,5,7,9H,4,10H2
InChIKeyFGMAVQVPBSFTER-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.73
Rot. Bonds2

About 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone

1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone (PubChem CID 112712848) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone
PubChem CID112712848
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone
SMILESNCC(=O)C1=CC2C=NSC2C=C1
InChIInChI=1S/C9H10N2OS/c10-4-8(12)6-1-2-9-7(3-6)5-11-13-9/h1-3,5,7,9H,4,10H2
InChIKeyFGMAVQVPBSFTER-UHFFFAOYSA-N
XLogP0.73
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone?
The IUPAC name of 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone (CID 112712848) is 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone.
What is the SMILES notation for 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone?
The canonical SMILES for 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone is NCC(=O)C1=CC2C=NSC2C=C1.
What is the InChIKey of 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone?
The InChIKey is FGMAVQVPBSFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-4-8(12)6-1-2-9-7(3-6)5-11-13-9/h1-3,5,7,9H,4,10H2.
What are the key properties of 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone?
1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone has a molecular weight of 194.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone is sourced from PubChem (CID 112712848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).