2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

C18H18N4OS4 — CID 6392890

IUPAC2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1)c1cccs1
InChIInChI=1S/C18H18N4OS4/c1-12-5-7-14(8-6-12)10-25-17-21-22-18(27-17)26-11-16(23)20-19-13(2)15-4-3-9-24-15/h3-9H,10-11H2,1-2H3,(H,20,23)/b19-13-
InChIKeyORSFZLLVXZJFOM-UYRXBGFRSA-N
MW434.64 g/mol
LogP4.83
Rot. Bonds8

About 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (PubChem CID 6392890) has the molecular formula C18H18N4OS4 and a molecular weight of 434.64 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
PubChem CID6392890
Molecular FormulaC18H18N4OS4
Molecular Weight434.64 g/mol
Exact Mass434.04
IUPAC Name2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1)c1cccs1
InChIInChI=1S/C18H18N4OS4/c1-12-5-7-14(8-6-12)10-25-17-21-22-18(27-17)26-11-16(23)20-19-13(2)15-4-3-9-24-15/h3-9H,10-11H2,1-2H3,(H,20,23)/b19-13-
InChIKeyORSFZLLVXZJFOM-UYRXBGFRSA-N
XLogP4.83
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135421226
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3850622
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 3762020
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374646
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 1388445
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6374110
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 16542559
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3593206
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-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6371700

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (CID 6392890) is 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1)c1cccs1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The InChIKey is ORSFZLLVXZJFOM-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N4OS4/c1-12-5-7-14(8-6-12)10-25-17-21-22-18(27-17)26-11-16(23)20-19-13(2)15-4-3-9-24-15/h3-9H,10-11H2,1-2H3,(H,20,23)/b19-13-.
What are the key properties of 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide has a molecular weight of 434.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 6392890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).