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

C20H19ClN4O2S3 — CID 3913054

IUPAC4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
SMILESCCC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccc([O-])cc1
InChIInChI=1S/C20H19ClN4O2S3/c1-2-17(13-7-9-15(26)10-8-13)22-23-18(27)12-29-20-25-24-19(30-20)28-11-14-5-3-4-6-16(14)21/h3-10,26H,2,11-12H2,1H3,(H,23,27)
InChIKeyOMRVDRXAXNJPQI-UHFFFAOYSA-N
MW479.05 g/mol
LogP4.00
Rot. Bonds9

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

4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (PubChem CID 3913054) has the molecular formula C20H19ClN4O2S3 and a molecular weight of 479.05 g/mol. Its IUPAC name is 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.

Molecular Properties

Compound Name4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
PubChem CID3913054
Molecular FormulaC20H19ClN4O2S3
Molecular Weight479.05 g/mol
Exact Mass478.04
IUPAC Name4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
SMILESCCC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccc([O-])cc1
InChIInChI=1S/C20H19ClN4O2S3/c1-2-17(13-7-9-15(26)10-8-13)22-23-18(27)12-29-20-25-24-19(30-20)28-11-14-5-3-4-6-16(14)21/h3-10,26H,2,11-12H2,1H3,(H,23,27)
InChIKeyOMRVDRXAXNJPQI-UHFFFAOYSA-N
XLogP4.00
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.00
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
2-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 4284073
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
2-[(2-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 94863296
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6862991
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3455972
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6863775
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6886952
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6865484
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3736594
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 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?
The IUPAC name of 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (CID 3913054) is 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.
What is the SMILES notation for 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?
The canonical SMILES for 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is CCC(=NNC(=O)CSc1n[nH+]c(SCc2ccccc2Cl)s1)c1ccc([O-])cc1.
What is the InChIKey of 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?
The InChIKey is OMRVDRXAXNJPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S3/c1-2-17(13-7-9-15(26)10-8-13)22-23-18(27)12-29-20-25-24-19(30-20)28-11-14-5-3-4-6-16(14)21/h3-10,26H,2,11-12H2,1H3,(H,23,27).
What are the key properties of 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?
4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate has a molecular weight of 479.05 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[[2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is sourced from PubChem (CID 3913054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).