4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate

C13H9Cl2N2O2S- — CID 8973742

IUPAC4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
SMILESC/C(=N/Nc1cc(C(=O)[O-])ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C13H10Cl2N2O2S/c1-7(11-4-5-12(15)20-11)16-17-10-6-8(13(18)19)2-3-9(10)14/h2-6,17H,1H3,(H,18,19)/p-1/b16-7-
InChIKeyIPSMVANQASISRK-APSNUPSMSA-M
MW328.20 g/mol
LogP3.25
Rot. Bonds4

About 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate

4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate (PubChem CID 8973742) has the molecular formula C13H9Cl2N2O2S- and a molecular weight of 328.20 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
PubChem CID8973742
Molecular FormulaC13H9Cl2N2O2S-
Molecular Weight328.20 g/mol
Exact Mass326.98
IUPAC Name4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
SMILESC/C(=N/Nc1cc(C(=O)[O-])ccc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C13H10Cl2N2O2S/c1-7(11-4-5-12(15)20-11)16-17-10-6-8(13(18)19)2-3-9(10)14/h2-6,17H,1H3,(H,18,19)/p-1/b16-7-
InChIKeyIPSMVANQASISRK-APSNUPSMSA-M
XLogP3.25
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
CID 8973555
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 8973960
4-chloro-3-[(2Z)-2-[1-(2,5-difluorophenyl)ethylidene]hydrazinyl]benzoate
CID 8974207
4-chloro-N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-methylaniline
CID 6278168
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-4-hydroxybenzamide
CID 5407788
[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]urea
CID 5354251
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-phenylbenzamide
CID 4284947
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8973961
4-chloro-3-[(2Z)-2-[1-(2,6-difluorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 8973586
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
CID 7346934
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
CID 6037771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate (CID 8973742) is 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate is C/C(=N/Nc1cc(C(=O)[O-])ccc1Cl)c1ccc(Cl)s1.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate?
The InChIKey is IPSMVANQASISRK-APSNUPSMSA-M. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-7(11-4-5-12(15)20-11)16-17-10-6-8(13(18)19)2-3-9(10)14/h2-6,17H,1H3,(H,18,19)/p-1/b16-7-.
What are the key properties of 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate?
4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate has a molecular weight of 328.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 8973742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).