2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide

C19H17ClN4OS3 — CID 3762020

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1
InChIInChI=1S/C19H17ClN4OS3/c1-13(15-5-3-2-4-6-15)21-22-17(25)12-27-19-24-23-18(28-19)26-11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyARRRSXICQBXRMN-UHFFFAOYSA-N
MW449.03 g/mol
LogP5.12
Rot. Bonds8

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide (PubChem CID 3762020) has the molecular formula C19H17ClN4OS3 and a molecular weight of 449.03 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
PubChem CID3762020
Molecular FormulaC19H17ClN4OS3
Molecular Weight449.03 g/mol
Exact Mass448.03
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1
InChIInChI=1S/C19H17ClN4OS3/c1-13(15-5-3-2-4-6-15)21-22-17(25)12-27-19-24-23-18(28-19)26-11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeyARRRSXICQBXRMN-UHFFFAOYSA-N
XLogP5.12
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374646
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3850622
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-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135630347
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135421226
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 6392890
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
2-[2-[[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2140938
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3753658
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135521445

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide (CID 3762020) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide is CC(=NNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide?
The InChIKey is ARRRSXICQBXRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS3/c1-13(15-5-3-2-4-6-15)21-22-17(25)12-27-19-24-23-18(28-19)26-11-14-7-9-16(20)10-8-14/h2-10H,11-12H2,1H3,(H,22,25).
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide has a molecular weight of 449.03 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide is sourced from PubChem (CID 3762020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).