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

C21H14Br2ClN3O3S — CID 135939453

IUPAC2-chloro-N-[(E)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H14Br2ClN3O3S/c22-13-8-12(19(28)16(23)9-13)11-25-27-21(30)18(10-14-4-3-7-31-14)26-20(29)15-5-1-2-6-17(15)24/h1-11,28H,(H,26,29)(H,27,30)/b18-10+,25-11+
InChIKeyKRPLXAKCLRCAQQ-IFVZJPDBSA-N
MW583.69 g/mol
LogP5.55
Rot. Bonds6

About 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

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 (PubChem CID 135939453) has the molecular formula C21H14Br2ClN3O3S and a molecular weight of 583.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-N-[(E)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID135939453
Molecular FormulaC21H14Br2ClN3O3S
Molecular Weight583.69 g/mol
Exact Mass580.88
IUPAC Name2-chloro-N-[(E)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H14Br2ClN3O3S/c22-13-8-12(19(28)16(23)9-13)11-25-27-21(30)18(10-14-4-3-7-31-14)26-20(29)15-5-1-2-6-17(15)24/h1-11,28H,(H,26,29)(H,27,30)/b18-10+,25-11+
InChIKeyKRPLXAKCLRCAQQ-IFVZJPDBSA-N
XLogP5.55
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.55
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

N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136720673
2-chloro-N-[(E)-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135822559
2-chloro-N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3921404
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-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
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-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
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-oxo-3-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 9499544
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N/N=C/c1cc(Br)cc(Br)c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is KRPLXAKCLRCAQQ-IFVZJPDBSA-N. The full InChI is InChI=1S/C21H14Br2ClN3O3S/c22-13-8-12(19(28)16(23)9-13)11-25-27-21(30)18(10-14-4-3-7-31-14)26-20(29)15-5-1-2-6-17(15)24/h1-11,28H,(H,26,29)(H,27,30)/b18-10+,25-11+.
What are the key properties of 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?
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 has a molecular weight of 583.69 g/mol, XLogP of 5.55, 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-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135939453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).