2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone

C16H19N3OS — CID 59877340

IUPAC2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c3c(s/c2=N/N)CCCC3)cc1
InChIInChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)14(20)10-19-13-4-2-3-5-15(13)21-16(19)18-17/h6-9H,2-5,10,17H2,1H3/b18-16+
InChIKeyFGVPBNHVQUORLX-FBMGVBCBSA-N
MW301.42 g/mol
LogP2.39
Rot. Bonds3

About 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone

2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone (PubChem CID 59877340) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone
PubChem CID59877340
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c3c(s/c2=N/N)CCCC3)cc1
InChIInChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)14(20)10-19-13-4-2-3-5-15(13)21-16(19)18-17/h6-9H,2-5,10,17H2,1H3/b18-16+
InChIKeyFGVPBNHVQUORLX-FBMGVBCBSA-N
XLogP2.39
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone (CID 59877340) is 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2c3c(s/c2=N/N)CCCC3)cc1.
What is the InChIKey of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is FGVPBNHVQUORLX-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-6-8-12(9-7-11)14(20)10-19-13-4-2-3-5-15(13)21-16(19)18-17/h6-9H,2-5,10,17H2,1H3/b18-16+.
What are the key properties of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone?
2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 301.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 59877340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).