N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

C18H13BrClN3O3S — CID 136905655

IUPACN-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H13BrClN3O3S/c19-11-5-6-13(24)10(7-11)8-22-23-15(25)9-21-18(26)17-16(20)12-3-1-2-4-14(12)27-17/h1-8,24H,9H2,(H,21,26)(H,23,25)/b22-8-
InChIKeyUBUKMVUEFWNQGJ-UYOCIXKTSA-N
MW466.74 g/mol
LogP3.90
Rot. Bonds5

About N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 136905655) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID136905655
Molecular FormulaC18H13BrClN3O3S
Molecular Weight466.74 g/mol
Exact Mass464.95
IUPAC NameN-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H13BrClN3O3S/c19-11-5-6-13(24)10(7-11)8-22-23-15(25)9-21-18(26)17-16(20)12-3-1-2-4-14(12)27-17/h1-8,24H,9H2,(H,21,26)(H,23,25)/b22-8-
InChIKeyUBUKMVUEFWNQGJ-UYOCIXKTSA-N
XLogP3.90
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 53.90
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3321222
N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414
3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
CID 3478183
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4119566
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 136791215
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 4612158
6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 137062401
3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4253445

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 136905655) is N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is UBUKMVUEFWNQGJ-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c19-11-5-6-13(24)10(7-11)8-22-23-15(25)9-21-18(26)17-16(20)12-3-1-2-4-14(12)27-17/h1-8,24H,9H2,(H,21,26)(H,23,25)/b22-8-.
What are the key properties of N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 466.74 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 136905655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).