N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C22H18Cl2N4O4S2 — CID 3918950

IUPACN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H18Cl2N4O4S2/c23-15-2-1-3-16(24)14(15)11-33-22-27-26-21(34-22)25-20(30)12-8-19(29)28(10-12)13-4-5-17-18(9-13)32-7-6-31-17/h1-5,9,12H,6-8,10-11H2,(H,25,26,30)
InChIKeyHYICQFGADMEWAW-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.90
Rot. Bonds6

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 3918950) has the molecular formula C22H18Cl2N4O4S2 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID3918950
Molecular FormulaC22H18Cl2N4O4S2
Molecular Weight537.45 g/mol
Exact Mass536.01
IUPAC NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H18Cl2N4O4S2/c23-15-2-1-3-16(24)14(15)11-33-22-27-26-21(34-22)25-20(30)12-8-19(29)28(10-12)13-4-5-17-18(9-13)32-7-6-31-17/h1-5,9,12H,6-8,10-11H2,(H,25,26,30)
InChIKeyHYICQFGADMEWAW-UHFFFAOYSA-N
XLogP4.90
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 3918950) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HYICQFGADMEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4S2/c23-15-2-1-3-16(24)14(15)11-33-22-27-26-21(34-22)25-20(30)12-8-19(29)28(10-12)13-4-5-17-18(9-13)32-7-6-31-17/h1-5,9,12H,6-8,10-11H2,(H,25,26,30).
What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 537.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3918950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).