2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

C19H17ClN4O2S3 — CID 4284073

IUPAC2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
SMILESCC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccccc1[O-]
InChIInChI=1S/C19H17ClN4O2S3/c1-12(14-7-3-5-9-16(14)25)21-22-17(26)11-28-19-24-23-18(29-19)27-10-13-6-2-4-8-15(13)20/h2-9,25H,10-11H2,1H3,(H,22,26)
InChIKeyRQFONNHEXPVBGF-UHFFFAOYSA-N
MW465.03 g/mol
LogP3.61
Rot. Bonds8

About 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 4284073) has the molecular formula C19H17ClN4O2S3 and a molecular weight of 465.03 g/mol. Its IUPAC name is 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

Compound Name2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
PubChem CID4284073
Molecular FormulaC19H17ClN4O2S3
Molecular Weight465.03 g/mol
Exact Mass464.02
IUPAC Name2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
SMILESCC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccccc1[O-]
InChIInChI=1S/C19H17ClN4O2S3/c1-12(14-7-3-5-9-16(14)25)21-22-17(26)11-28-19-24-23-18(29-19)27-10-13-6-2-4-8-15(13)20/h2-9,25H,10-11H2,1H3,(H,22,26)
InChIKeyRQFONNHEXPVBGF-UHFFFAOYSA-N
XLogP3.61
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 53.61
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-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 3913054
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-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
CID 6524120
2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 94863296
2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 3968382
N-[1-(2-chlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 3819255
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]acetamide
CID 7463335
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135421226
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135627874
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6862991
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3593206

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The IUPAC name of 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 4284073) is 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.
What is the SMILES notation for 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The canonical SMILES for 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is CC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccccc1[O-].
What is the InChIKey of 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The InChIKey is RQFONNHEXPVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S3/c1-12(14-7-3-5-9-16(14)25)21-22-17(26)11-28-19-24-23-18(29-19)27-10-13-6-2-4-8-15(13)20/h2-9,25H,10-11H2,1H3,(H,22,26).
What are the key properties of 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 465.03 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 4284073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).