1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone

C13H12ClN3OS — CID 17036885

IUPAC1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone
SMILESCC(=O)n1c(C)cs/c1=N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c1-9-8-19-13(17(9)10(2)18)16-15-7-11-3-5-12(14)6-4-11/h3-8H,1-2H3/b15-7+,16-13+
InChIKeyBNKCWSQTIPNUDN-HLVCTGTRSA-N
MW293.78 g/mol
LogP3.11
Rot. Bonds2

About 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone

1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone (PubChem CID 17036885) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone
PubChem CID17036885
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone
SMILESCC(=O)n1c(C)cs/c1=N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c1-9-8-19-13(17(9)10(2)18)16-15-7-11-3-5-12(14)6-4-11/h3-8H,1-2H3/b15-7+,16-13+
InChIKeyBNKCWSQTIPNUDN-HLVCTGTRSA-N
XLogP3.11
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(E)-[(Z)-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135666890
N-[3-(4-chlorophenyl)-4-methyl-1,3-thiazol-2-ylidene]acetamide
CID 56972542
1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
CID 4152705
[(4-chlorophenyl)methylideneamino] acetate
CID 57215525
1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
CID 6524953
4-[(Z)-[(Z)-[3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]phenol
CID 136757593
2-[(Z)-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136911200
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135935638
(E)-N-[(E)-(4-chlorophenyl)methylideneamino]fluoren-9-imine
CID 6907399
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
CID 173457720
(2E)-3-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 98107581

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone?
The IUPAC name of 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone (CID 17036885) is 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone is CC(=O)n1c(C)cs/c1=N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone?
The InChIKey is BNKCWSQTIPNUDN-HLVCTGTRSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-9-8-19-13(17(9)10(2)18)16-15-7-11-3-5-12(14)6-4-11/h3-8H,1-2H3/b15-7+,16-13+.
What are the key properties of 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone?
1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone has a molecular weight of 293.78 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-methyl-1,3-thiazol-3-yl]ethanone is sourced from PubChem (CID 17036885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).