N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18N4O4S2 — CID 6601326

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N4O4S2/c23-16(19-13-8-10-28(24,25)12-13)11-27-18-21-20-17(15-7-4-9-26-15)22(18)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,19,23)/t13-/m0/s1
InChIKeyWZIWOZVGZXFJLC-ZDUSSCGKSA-N
MW418.50 g/mol
LogP1.92
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6601326) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6601326
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N4O4S2/c23-16(19-13-8-10-28(24,25)12-13)11-27-18-21-20-17(15-7-4-9-26-15)22(18)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,19,23)/t13-/m0/s1
InChIKeyWZIWOZVGZXFJLC-ZDUSSCGKSA-N
XLogP1.92
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601341
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4833343
N-(1-benzylpiperidin-4-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23971285
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
N-cycloheptyl-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23744070
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152824
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 40511112
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4033165

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6601326) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WZIWOZVGZXFJLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c23-16(19-13-8-10-28(24,25)12-13)11-27-18-21-20-17(15-7-4-9-26-15)22(18)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,19,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6601326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).