6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C23H14Br2ClN3O3S — CID 137062401

IUPAC6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)c1ccc(NC(=O)c2sc3cc(Br)ccc3c2Cl)cc1
InChIInChI=1S/C23H14Br2ClN3O3S/c24-14-4-8-18(30)13(9-14)11-27-29-22(31)12-1-5-16(6-2-12)28-23(32)21-20(26)17-7-3-15(25)10-19(17)33-21/h1-11,30H,(H,28,32)(H,29,31)/b27-11-
InChIKeyCQQISKFLKOBFKZ-BCHBDCPOSA-N
MW607.71 g/mol
LogP6.80
Rot. Bonds5

About 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide

6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 137062401) has the molecular formula C23H14Br2ClN3O3S and a molecular weight of 607.71 g/mol. Its IUPAC name is 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID137062401
Molecular FormulaC23H14Br2ClN3O3S
Molecular Weight607.71 g/mol
Exact Mass604.88
IUPAC Name6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)c1ccc(NC(=O)c2sc3cc(Br)ccc3c2Cl)cc1
InChIInChI=1S/C23H14Br2ClN3O3S/c24-14-4-8-18(30)13(9-14)11-27-29-22(31)12-1-5-16(6-2-12)28-23(32)21-20(26)17-7-3-15(25)10-19(17)33-21/h1-11,30H,(H,28,32)(H,29,31)/b27-11-
InChIKeyCQQISKFLKOBFKZ-BCHBDCPOSA-N
XLogP6.80
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.80
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

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
2-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136802196
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 136905655
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 135560215
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-propan-2-ylbenzamide
CID 135684588
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 136791215
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135738438

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 137062401) is 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cc(Br)ccc1O)c1ccc(NC(=O)c2sc3cc(Br)ccc3c2Cl)cc1.
What is the InChIKey of 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is CQQISKFLKOBFKZ-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H14Br2ClN3O3S/c24-14-4-8-18(30)13(9-14)11-27-29-22(31)12-1-5-16(6-2-12)28-23(32)21-20(26)17-7-3-15(25)10-19(17)33-21/h1-11,30H,(H,28,32)(H,29,31)/b27-11-.
What are the key properties of 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 6.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137062401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).