N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H22N6O4S3 — CID 6371276

IUPACN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2nnc(SCC(=O)N/N=C\c3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H22N6O4S3/c1-31-17-7-3-15(4-8-17)11-23-25-19(29)13-33-21-27-28-22(35-21)34-14-20(30)26-24-12-16-5-9-18(32-2)10-6-16/h3-12H,13-14H2,1-2H3,(H,25,29)(H,26,30)/b23-11-,24-12-
InChIKeyGDFGOHJDYCRSFM-CBSQCECLSA-N
MW530.66 g/mol
LogP3.04
Rot. Bonds12

About N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6371276) has the molecular formula C22H22N6O4S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID6371276
Molecular FormulaC22H22N6O4S3
Molecular Weight530.66 g/mol
Exact Mass530.09
IUPAC NameN-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2nnc(SCC(=O)N/N=C\c3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C22H22N6O4S3/c1-31-17-7-3-15(4-8-17)11-23-25-19(29)13-33-21-27-28-22(35-21)34-14-20(30)26-24-12-16-5-9-18(32-2)10-6-16/h3-12H,13-14H2,1-2H3,(H,25,29)(H,26,30)/b23-11-,24-12-
InChIKeyGDFGOHJDYCRSFM-CBSQCECLSA-N
XLogP3.04
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6282245
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6864919
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19204523

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6371276) is N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(/C=N\NC(=O)CSc2nnc(SCC(=O)N/N=C\c3ccc(OC)cc3)s2)cc1.
What is the InChIKey of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GDFGOHJDYCRSFM-CBSQCECLSA-N. The full InChI is InChI=1S/C22H22N6O4S3/c1-31-17-7-3-15(4-8-17)11-23-25-19(29)13-33-21-27-28-22(35-21)34-14-20(30)26-24-12-16-5-9-18(32-2)10-6-16/h3-12H,13-14H2,1-2H3,(H,25,29)(H,26,30)/b23-11-,24-12-.
What are the key properties of N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 530.66 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6371276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).