2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H15Cl2N3O3S — CID 3921404

IUPAC2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1cc(Cl)ccc1O)C(=Cc1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O3S/c22-14-7-8-19(27)13(10-14)12-24-26-21(29)18(11-15-4-3-9-30-15)25-20(28)16-5-1-2-6-17(16)23/h1-12,27H,(H,25,28)(H,26,29)
InChIKeyLIRMWZLLIGEZRH-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.68
Rot. Bonds6

About 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 3921404) has the molecular formula C21H15Cl2N3O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID3921404
Molecular FormulaC21H15Cl2N3O3S
Molecular Weight460.34 g/mol
Exact Mass459.02
IUPAC Name2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1cc(Cl)ccc1O)C(=Cc1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O3S/c22-14-7-8-19(27)13(10-14)12-24-26-21(29)18(11-15-4-3-9-30-15)25-20(28)16-5-1-2-6-17(16)23/h1-12,27H,(H,25,28)(H,26,29)
InChIKeyLIRMWZLLIGEZRH-UHFFFAOYSA-N
XLogP4.68
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135822559
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
N-[(E)-3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 124865303
N-[3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
2-chloro-N-[(E)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135939453
N-[3-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135614691
2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4102768
2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 78460823
N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135547271
N-[(Z)-3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135479837
N-[(E)-3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137195479
2-chloro-N-[(Z)-3-oxo-3-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 9499544

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 3921404) is 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NN=Cc1cc(Cl)ccc1O)C(=Cc1cccs1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is LIRMWZLLIGEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c22-14-7-8-19(27)13(10-14)12-24-26-21(29)18(11-15-4-3-9-30-15)25-20(28)16-5-1-2-6-17(16)23/h1-12,27H,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 460.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3921404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).