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

C16H11BrClN3OS3 — CID 2481446

IUPACN-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrClN3OS3/c17-12-3-1-2-4-13(12)19-14(22)9-24-15-20-21(16(23)25-15)11-7-5-10(18)6-8-11/h1-8H,9H2,(H,19,22)
InChIKeyHDPQPMNRQRERSE-UHFFFAOYSA-N
MW472.84 g/mol
LogP5.81
Rot. Bonds5

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

N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2481446) has the molecular formula C16H11BrClN3OS3 and a molecular weight of 472.84 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2481446
Molecular FormulaC16H11BrClN3OS3
Molecular Weight472.84 g/mol
Exact Mass470.89
IUPAC NameN-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccccc1Br
InChIInChI=1S/C16H11BrClN3OS3/c17-12-3-1-2-4-13(12)19-14(22)9-24-15-20-21(16(23)25-15)11-7-5-10(18)6-8-11/h1-8H,9H2,(H,19,22)
InChIKeyHDPQPMNRQRERSE-UHFFFAOYSA-N
XLogP5.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.84
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
N-(4-bromo-2-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5111583
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4046376
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3945196
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3948238
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2481446) is N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HDPQPMNRQRERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3OS3/c17-12-3-1-2-4-13(12)19-14(22)9-24-15-20-21(16(23)25-15)11-7-5-10(18)6-8-11/h1-8H,9H2,(H,19,22).
What are the key properties of N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 472.84 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).