N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C23H25N5O5S2 — CID 25251005

IUPACN-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C23H25N5O5S2/c1-4-17-9-15(2)10-20(11-17)32-7-8-33-21-6-5-19(28(30)31)12-18(21)13-24-26-22(29)14-34-23-27-25-16(3)35-23/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,26,29)/b24-13+
InChIKeyFWCSYNQIJSSZOB-ZMOGYAJESA-N
MW515.62 g/mol
LogP4.33
Rot. Bonds12

About N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 25251005) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID25251005
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC NameN-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C23H25N5O5S2/c1-4-17-9-15(2)10-20(11-17)32-7-8-33-21-6-5-19(28(30)31)12-18(21)13-24-26-22(29)14-34-23-27-25-16(3)35-23/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,26,29)/b24-13+
InChIKeyFWCSYNQIJSSZOB-ZMOGYAJESA-N
XLogP4.33
TPSA128.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3786549
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887774
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6176282
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 136726946
N-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]acetamide
CID 3748909
[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
CID 4314608
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3475661
[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 25251004
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954
2-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 25251005) is N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)CSc2nnc(C)s2)c1.
What is the InChIKey of N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is FWCSYNQIJSSZOB-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-4-17-9-15(2)10-20(11-17)32-7-8-33-21-6-5-19(28(30)31)12-18(21)13-24-26-22(29)14-34-23-27-25-16(3)35-23/h5-6,9-13H,4,7-8,14H2,1-3H3,(H,26,29)/b24-13+.
What are the key properties of N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 515.62 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 25251005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).