3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide

C16H13ClN2O2S — CID 9086685

IUPAC3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/Sc1ccccc1)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2S/c17-13-6-4-5-12(11-13)16(21)19-18-15(20)9-10-22-14-7-2-1-3-8-14/h1-11H,(H,18,20)(H,19,21)/b10-9+
InChIKeySMJGYLMNFJLYTO-MDZDMXLPSA-N
MW332.81 g/mol
LogP3.41
Rot. Bonds4

About 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide

3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide (PubChem CID 9086685) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide
PubChem CID9086685
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/Sc1ccccc1)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O2S/c17-13-6-4-5-12(11-13)16(21)19-18-15(20)9-10-22-14-7-2-1-3-8-14/h1-11H,(H,18,20)(H,19,21)/b10-9+
InChIKeySMJGYLMNFJLYTO-MDZDMXLPSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475460
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475553
3-chloro-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9475643
3-chloro-N'-(2,2-diphenylacetyl)benzohydrazide
CID 1378804
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
3-chloro-N'-[3-(4-chlorophenyl)sulfanylpropanoyl]benzohydrazide
CID 2109098
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N'-(3-chlorobenzoyl)-3,4-dimethylbenzohydrazide
CID 7918365
3-chloro-N'-(4-pyrrol-1-ylbenzoyl)benzohydrazide
CID 27605122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide (CID 9086685) is 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide is O=C(/C=C/Sc1ccccc1)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide?
The InChIKey is SMJGYLMNFJLYTO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-13-6-4-5-12(11-13)16(21)19-18-15(20)9-10-22-14-7-2-1-3-8-14/h1-11H,(H,18,20)(H,19,21)/b10-9+.
What are the key properties of 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide?
3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide has a molecular weight of 332.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(E)-3-phenylsulfanylprop-2-enoyl]benzohydrazide is sourced from PubChem (CID 9086685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).