N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C23H16ClN3O5S — CID 126101698

IUPACN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(Sc4ccc(Cl)cc4)cc3)oc12
InChIInChI=1S/C23H16ClN3O5S/c1-31-20-12-17(27(29)30)10-15-11-21(32-22(15)20)23(28)26-25-13-14-2-6-18(7-3-14)33-19-8-4-16(24)5-9-19/h2-13H,1H3,(H,26,28)/b25-13-
InChIKeyCBRPBSITHAIBQI-MXAYSNPKSA-N
MW481.92 g/mol
LogP5.92
Rot. Bonds7

About N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126101698) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126101698
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC NameN-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(Sc4ccc(Cl)cc4)cc3)oc12
InChIInChI=1S/C23H16ClN3O5S/c1-31-20-12-17(27(29)30)10-15-11-21(32-22(15)20)23(28)26-25-13-14-2-6-18(7-3-14)33-19-8-4-16(24)5-9-19/h2-13H,1H3,(H,26,28)/b25-13-
InChIKeyCBRPBSITHAIBQI-MXAYSNPKSA-N
XLogP5.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
7-methoxy-5-nitro-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50858257
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126024214
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126206335
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 50866649
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3895433
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-methoxybenzamide
CID 126110640

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126101698) is N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(Sc4ccc(Cl)cc4)cc3)oc12.
What is the InChIKey of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is CBRPBSITHAIBQI-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c1-31-20-12-17(27(29)30)10-15-11-21(32-22(15)20)23(28)26-25-13-14-2-6-18(7-3-14)33-19-8-4-16(24)5-9-19/h2-13H,1H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126101698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).