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

C23H20N4O2S3 — CID 6268742

IUPAC4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
SMILESC/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1
InChIInChI=1S/C23H20N4O2S3/c1-15(16-9-11-19(28)12-10-16)24-25-21(29)14-31-23-27-26-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,28H,13-14H2,1H3,(H,25,29)/b24-15-
InChIKeyFKBDOUBLLMVAAY-IWIPYMOSSA-N
MW480.64 g/mol
LogP4.11
Rot. Bonds8

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

4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (PubChem CID 6268742) has the molecular formula C23H20N4O2S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-[(Z)-C-methyl-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-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
PubChem CID6268742
Molecular FormulaC23H20N4O2S3
Molecular Weight480.64 g/mol
Exact Mass480.07
IUPAC Name4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
SMILESC/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1
InChIInChI=1S/C23H20N4O2S3/c1-15(16-9-11-19(28)12-10-16)24-25-21(29)14-31-23-27-26-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,28H,13-14H2,1H3,(H,25,29)/b24-15-
InChIKeyFKBDOUBLLMVAAY-IWIPYMOSSA-N
XLogP4.11
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.11
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-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
CID 6524120
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 3913054
2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 4284073
N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3810530
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887950
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
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814
2-[(2-bromophenyl)methylsulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 19630501

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-C-methyl-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-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate (CID 6268742) is 4-[(Z)-C-methyl-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-methyl-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-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is C/C(=N/NC(=O)CSc1n[nH+]c(SCc2cccc3ccccc23)s1)c1ccc([O-])cc1.
What is the InChIKey of 4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
The InChIKey is FKBDOUBLLMVAAY-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H20N4O2S3/c1-15(16-9-11-19(28)12-10-16)24-25-21(29)14-31-23-27-26-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12,28H,13-14H2,1H3,(H,25,29)/b24-15-.
What are the key properties of 4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate?
4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate has a molecular weight of 480.64 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate is sourced from PubChem (CID 6268742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).