(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one

C12H13N3OS — CID 135544961

IUPAC(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one
SMILESCc1ccccc1/C=N/N=C1/NC(=O)CCS1
InChIInChI=1S/C12H13N3OS/c1-9-4-2-3-5-10(9)8-13-15-12-14-11(16)6-7-17-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)/b13-8+
InChIKeyVOOXXBSSKCXNNS-MDWZMJQESA-N
MW247.32 g/mol
LogP1.94
Rot. Bonds2

About (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one

(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 135544961) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one
PubChem CID135544961
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one
SMILESCc1ccccc1/C=N/N=C1/NC(=O)CCS1
InChIInChI=1S/C12H13N3OS/c1-9-4-2-3-5-10(9)8-13-15-12-14-11(16)6-7-17-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)/b13-8+
InChIKeyVOOXXBSSKCXNNS-MDWZMJQESA-N
XLogP1.94
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde, (4,5-dihydro-5-methyl-4-oxo-2-thiazolyl)hydrazone
CID 135438845
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(2-phenylethyl)thio]-1,2,4-triazin-5(4H)-one
CID 135485459
3-[(3-Methylbenzyl)sulfanyl]-1,2,4-triazin-5-ol
CID 135509367
(2E)-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135536623
3-Methylbenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135547320
(2Z)-2,20(Z)-(1,4-Phenylenebis(methane-1-yl-ylidene))bis(hydrazine-2,1-diylidene))dithiazolidin-4-one (14)
CID 136064560
3-[(p-fluorophenyl)methylthio]-1,2,4-triazin-5(4H)-one
CID 135764104
(E)-5-allyl-2-((E)-benzylidenehydrazono)thiazolidin-4-one
CID 135599583
3-(Benzylsulfanyl)-1,2,4-triazin-5-ol
CID 135633868
2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1,3-thiazol-4-one
CID 135426041
Benzaldehyde, 2-fluoro-, (5-methyl-4-oxothiazolidin-2-ylideno)hydrazone
CID 135479852

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?
The IUPAC name of (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one (CID 135544961) is (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one.
What is the SMILES notation for (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?
The canonical SMILES for (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one is Cc1ccccc1/C=N/N=C1/NC(=O)CCS1.
What is the InChIKey of (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?
The InChIKey is VOOXXBSSKCXNNS-MDWZMJQESA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-4-2-3-5-10(9)8-13-15-12-14-11(16)6-7-17-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)/b13-8+.
What are the key properties of (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?
(2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 247.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 135544961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).