2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone

C15H16N2OS — CID 3787830

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2OS/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-
InChIKeyPRBCIQGLPCKSHO-NXVVXOECSA-N
MW272.37 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone (PubChem CID 3787830) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
PubChem CID3787830
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C15H16N2OS/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-
InChIKeyPRBCIQGLPCKSHO-NXVVXOECSA-N
XLogP2.79
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone (CID 3787830) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccccc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone?
The InChIKey is PRBCIQGLPCKSHO-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2OS/c16-15-17(12-8-4-5-9-14(12)19-15)10-13(18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2/b16-15-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone has a molecular weight of 272.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone is sourced from PubChem (CID 3787830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).