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

C21H16ClN3O3S — CID 135822559

IUPAC2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c22-17-9-3-2-8-16(17)20(27)24-18(12-15-7-5-11-29-15)21(28)25-23-13-14-6-1-4-10-19(14)26/h1-13,26H,(H,24,27)(H,25,28)/b18-12+,23-13+
InChIKeyHFWQTBITQYRGFG-SKLSXVDLSA-N
MW425.90 g/mol
LogP4.03
Rot. Bonds6

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

2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 135822559) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID135822559
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O3S/c22-17-9-3-2-8-16(17)20(27)24-18(12-15-7-5-11-29-15)21(28)25-23-13-14-6-1-4-10-19(14)26/h1-13,26H,(H,24,27)(H,25,28)/b18-12+,23-13+
InChIKeyHFWQTBITQYRGFG-SKLSXVDLSA-N
XLogP4.03
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.03
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-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3921404
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
2-chloro-N-[3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 78460823
2-chloro-N-[3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4102768
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
N-[3-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135614691
N-[3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
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
N-[(E)-3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 124865303
2-chloro-N-[(Z)-3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 137231510
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-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 135822559) is 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(N/N=C/c1ccccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is HFWQTBITQYRGFG-SKLSXVDLSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-17-9-3-2-8-16(17)20(27)24-18(12-15-7-5-11-29-15)21(28)25-23-13-14-6-1-4-10-19(14)26/h1-13,26H,(H,24,27)(H,25,28)/b18-12+,23-13+.
What are the key properties of 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135822559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).