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

C18H13Cl2N3O3S2 — CID 3409264

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1
InChIInChI=1S/C18H13Cl2N3O3S2/c19-11-6-5-10(12(20)7-11)9-27-18-23-22-17(28-18)21-16(24)15-8-25-13-3-1-2-4-14(13)26-15/h1-7,15H,8-9H2,(H,21,22,24)
InChIKeyFQMIAXMKCOWXDZ-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.92
Rot. Bonds5

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

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3409264) has the molecular formula C18H13Cl2N3O3S2 and a molecular weight of 454.36 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3409264
Molecular FormulaC18H13Cl2N3O3S2
Molecular Weight454.36 g/mol
Exact Mass452.98
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1
InChIInChI=1S/C18H13Cl2N3O3S2/c19-11-6-5-10(12(20)7-11)9-27-18-23-22-17(28-18)21-16(24)15-8-25-13-3-1-2-4-14(13)26-15/h1-7,15H,8-9H2,(H,21,22,24)
InChIKeyFQMIAXMKCOWXDZ-UHFFFAOYSA-N
XLogP4.92
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3409264) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FQMIAXMKCOWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3S2/c19-11-6-5-10(12(20)7-11)9-27-18-23-22-17(28-18)21-16(24)15-8-25-13-3-1-2-4-14(13)26-15/h1-7,15H,8-9H2,(H,21,22,24).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3409264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).