3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide

C20H17N5O5S — CID 4646980

IUPAC3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H17N5O5S/c1-29-15-9-14(10-16(11-15)30-2)19(26)24-23-12-13-4-5-18(17(8-13)25(27)28)31-20-21-6-3-7-22-20/h3-12H,1-2H3,(H,24,26)
InChIKeyWNEDLPJFLKXKAA-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.32
Rot. Bonds8

About 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide

3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide (PubChem CID 4646980) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
PubChem CID4646980
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H17N5O5S/c1-29-15-9-14(10-16(11-15)30-2)19(26)24-23-12-13-4-5-18(17(8-13)25(27)28)31-20-21-6-3-7-22-20/h3-12H,1-2H3,(H,24,26)
InChIKeyWNEDLPJFLKXKAA-UHFFFAOYSA-N
XLogP3.32
TPSA128.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 136712161
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 19657702
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 5427556
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide (CID 4646980) is 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide is COc1cc(OC)cc(C(=O)NN=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
The InChIKey is WNEDLPJFLKXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-29-15-9-14(10-16(11-15)30-2)19(26)24-23-12-13-4-5-18(17(8-13)25(27)28)31-20-21-6-3-7-22-20/h3-12H,1-2H3,(H,24,26).
What are the key properties of 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide?
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide has a molecular weight of 439.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 4646980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).