ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate

C17H14ClN3O2S2 — CID 6323820

IUPACethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nc2ccccc2s1
InChIInChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15(21-20-12-8-4-3-7-11(12)18)25-17-19-13-9-5-6-10-14(13)24-17/h3-10,20H,2H2,1H3/b21-15-
InChIKeyLXHJNPWQNUHRPW-QNGOZBTKSA-N
MW391.91 g/mol
LogP5.03
Rot. Bonds4

About ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate

ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate (PubChem CID 6323820) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
PubChem CID6323820
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Nameethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nc2ccccc2s1
InChIInChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15(21-20-12-8-4-3-7-11(12)18)25-17-19-13-9-5-6-10-14(13)24-17/h3-10,20H,2H2,1H3/b21-15-
InChIKeyLXHJNPWQNUHRPW-QNGOZBTKSA-N
XLogP5.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722061
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate (CID 6323820) is ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nc2ccccc2s1.
What is the InChIKey of ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate?
The InChIKey is LXHJNPWQNUHRPW-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15(21-20-12-8-4-3-7-11(12)18)25-17-19-13-9-5-6-10-14(13)24-17/h3-10,20H,2H2,1H3/b21-15-.
What are the key properties of ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate?
ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate has a molecular weight of 391.91 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6323820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).