3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H10Cl2N2O3S — CID 135822327

IUPAC3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H10Cl2N2O3S/c17-9-2-4-11-13(5-9)24-15(14(11)18)16(23)20-19-7-8-1-3-10(21)6-12(8)22/h1-7,21-22H,(H,20,23)/b19-7+
InChIKeyRUSUGXSETZXMBB-FBCYGCLPSA-N
MW381.24 g/mol
LogP4.38
Rot. Bonds3

About 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135822327) has the molecular formula C16H10Cl2N2O3S and a molecular weight of 381.24 g/mol. Its IUPAC name is 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135822327
Molecular FormulaC16H10Cl2N2O3S
Molecular Weight381.24 g/mol
Exact Mass379.98
IUPAC Name3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H10Cl2N2O3S/c17-9-2-4-11-13(5-9)24-15(14(11)18)16(23)20-19-7-8-1-3-10(21)6-12(8)22/h1-7,21-22H,(H,20,23)/b19-7+
InChIKeyRUSUGXSETZXMBB-FBCYGCLPSA-N
XLogP4.38
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
2,4-dichloro-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136661445
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3,6-dichloro-N-[(E)-(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822006
2,4-dichloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173612
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
6-bromo-N-[4-[[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 137062401
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135822327) is 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc(O)cc1O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is RUSUGXSETZXMBB-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3S/c17-9-2-4-11-13(5-9)24-15(14(11)18)16(23)20-19-7-8-1-3-10(21)6-12(8)22/h1-7,21-22H,(H,20,23)/b19-7+.
What are the key properties of 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 381.24 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135822327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).