2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide

C20H18N6O5S — CID 39378678

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O5S/c1-13-3-6-16(7-4-13)32-18-8-5-15(9-17(18)25(28)29)10-22-23-19(27)12-24-14(2)21-11-20(24)26(30)31/h3-11H,12H2,1-2H3,(H,23,27)/b22-10+
InChIKeyPKAFMMCTCYKWOL-LSHDLFTRSA-N
MW454.47 g/mol
LogP3.62
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide (PubChem CID 39378678) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
PubChem CID39378678
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
SMILESCc1ccc(Sc2ccc(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O5S/c1-13-3-6-16(7-4-13)32-18-8-5-15(9-17(18)25(28)29)10-22-23-19(27)12-24-14(2)21-11-20(24)26(30)31/h3-11H,12H2,1-2H3,(H,23,27)/b22-10+
InChIKeyPKAFMMCTCYKWOL-LSHDLFTRSA-N
XLogP3.62
TPSA145.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.62
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'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 51665564
N-[(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 3643804
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide (CID 39378678) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide is Cc1ccc(Sc2ccc(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide?
The InChIKey is PKAFMMCTCYKWOL-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-13-3-6-16(7-4-13)32-18-8-5-15(9-17(18)25(28)29)10-22-23-19(27)12-24-14(2)21-11-20(24)26(30)31/h3-11H,12H2,1-2H3,(H,23,27)/b22-10+.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide has a molecular weight of 454.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide is sourced from PubChem (CID 39378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).