4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate

C24H22N4O2S3 — CID 6524120

IUPAC4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
SMILESCC/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1
InChIInChI=1S/C24H22N4O2S3/c1-2-21(17-10-12-19(29)13-11-17)25-26-22(30)15-32-24-28-27-23(33-24)31-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,29H,2,14-15H2,1H3,(H,26,30)/b25-21-
InChIKeyUQCUHKSOAROSAE-DAFNUICNSA-N
MW494.67 g/mol
LogP4.50
Rot. Bonds9

About 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate

4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (PubChem CID 6524120) has the molecular formula C24H22N4O2S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate.

Molecular Properties

Compound Name4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
PubChem CID6524120
Molecular FormulaC24H22N4O2S3
Molecular Weight494.67 g/mol
Exact Mass494.09
IUPAC Name4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
SMILESCC/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1
InChIInChI=1S/C24H22N4O2S3/c1-2-21(17-10-12-19(29)13-11-17)25-26-22(30)15-32-24-28-27-23(33-24)31-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,29H,2,14-15H2,1H3,(H,26,30)/b25-21-
InChIKeyUQCUHKSOAROSAE-DAFNUICNSA-N
XLogP4.50
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.50
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

4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
CID 6268742
4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 3913054
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 4284073
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-naphthalen-1-ylacetamide
CID 135588935
N-[1-(4-methylphenyl)propylideneamino]-2-naphthalen-1-ylacetamide
CID 4153333
N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3810530
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887950
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135487270
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The IUPAC name of 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (CID 6524120) is 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate.
What is the SMILES notation for 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The canonical SMILES for 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is CC/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1.
What is the InChIKey of 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The InChIKey is UQCUHKSOAROSAE-DAFNUICNSA-N. The full InChI is InChI=1S/C24H22N4O2S3/c1-2-21(17-10-12-19(29)13-11-17)25-26-22(30)15-32-24-28-27-23(33-24)31-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,29H,2,14-15H2,1H3,(H,26,30)/b25-21-.
What are the key properties of 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate has a molecular weight of 494.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is sourced from PubChem (CID 6524120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).