5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C15H13BrClN3O2S — CID 43948545

IUPAC5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccsc1/C=N/NC(=O)CNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H13BrClN3O2S/c1-9-4-5-23-13(9)7-19-20-14(21)8-18-15(22)11-6-10(16)2-3-12(11)17/h2-7H,8H2,1H3,(H,18,22)(H,20,21)/b19-7+
InChIKeyVZFRGCRNDSZTED-FBCYGCLPSA-N
MW414.71 g/mol
LogP3.35
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 43948545) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID43948545
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC Name5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccsc1/C=N/NC(=O)CNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H13BrClN3O2S/c1-9-4-5-23-13(9)7-19-20-14(21)8-18-15(22)11-6-10(16)2-3-12(11)17/h2-7H,8H2,1H3,(H,18,22)(H,20,21)/b19-7+
InChIKeyVZFRGCRNDSZTED-FBCYGCLPSA-N
XLogP3.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948582
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6878998
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3349452
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
CID 3481612
2-chloro-5-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]benzoic acid
CID 6049630
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3,4-dichlorophenyl)carbamoylamino]acetamide
CID 136863891
2-(2-bromo-4-tert-butylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4922143
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 43948545) is 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is Cc1ccsc1/C=N/NC(=O)CNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is VZFRGCRNDSZTED-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c1-9-4-5-23-13(9)7-19-20-14(21)8-18-15(22)11-6-10(16)2-3-12(11)17/h2-7H,8H2,1H3,(H,18,22)(H,20,21)/b19-7+.
What are the key properties of 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 414.71 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 43948545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).