2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone

C25H22N2OS — CID 11547476

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccc4ccccc4c3)cc1)CCCC2
InChIInChI=1S/C25H22N2OS/c26-25-27(22-7-3-4-8-24(22)29-25)16-23(28)19-12-9-18(10-13-19)21-14-11-17-5-1-2-6-20(17)15-21/h1-2,5-6,9-15,26H,3-4,7-8,16H2/b26-25-
InChIKeyBWEPEITXSAHIDR-QPLCGJKRSA-N
MW398.53 g/mol
LogP5.61
Rot. Bonds4

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

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone (PubChem CID 11547476) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone
PubChem CID11547476
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccc4ccccc4c3)cc1)CCCC2
InChIInChI=1S/C25H22N2OS/c26-25-27(22-7-3-4-8-24(22)29-25)16-23(28)19-12-9-18(10-13-19)21-14-11-17-5-1-2-6-20(17)15-21/h1-2,5-6,9-15,26H,3-4,7-8,16H2/b26-25-
InChIKeyBWEPEITXSAHIDR-QPLCGJKRSA-N
XLogP5.61
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.61
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-(4-naphthalen-2-ylphenyl)ethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone (CID 11547476) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccc(-c3ccc4ccccc4c3)cc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone?
The InChIKey is BWEPEITXSAHIDR-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2OS/c26-25-27(22-7-3-4-8-24(22)29-25)16-23(28)19-12-9-18(10-13-19)21-14-11-17-5-1-2-6-20(17)15-21/h1-2,5-6,9-15,26H,3-4,7-8,16H2/b26-25-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone has a molecular weight of 398.53 g/mol, XLogP of 5.61, 4 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-(4-naphthalen-2-ylphenyl)ethanone is sourced from PubChem (CID 11547476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).