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

C19H19ClN4O3S4 — CID 5030498

IUPAC2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H19ClN4O3S4/c1-12-4-7-14(10-16(12)31(26,27)23(2)3)21-17(25)11-29-18-22-24(19(28)30-18)15-8-5-13(20)6-9-15/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyMBPSFCDHSFWNAN-UHFFFAOYSA-N
MW515.11 g/mol
LogP4.61
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 5030498) has the molecular formula C19H19ClN4O3S4 and a molecular weight of 515.11 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID5030498
Molecular FormulaC19H19ClN4O3S4
Molecular Weight515.11 g/mol
Exact Mass514.00
IUPAC Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H19ClN4O3S4/c1-12-4-7-14(10-16(12)31(26,27)23(2)3)21-17(25)11-29-18-22-24(19(28)30-18)15-8-5-13(20)6-9-15/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyMBPSFCDHSFWNAN-UHFFFAOYSA-N
XLogP4.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.11
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 5030498) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is MBPSFCDHSFWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S4/c1-12-4-7-14(10-16(12)31(26,27)23(2)3)21-17(25)11-29-18-22-24(19(28)30-18)15-8-5-13(20)6-9-15/h4-10H,11H2,1-3H3,(H,21,25).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 515.11 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 5030498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).