2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H18N4O4S4 — CID 30399565

IUPAC2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H18N4O4S4/c17-13(21)8-25-15-18-19-16(27-15)26-9-14(22)20(11-4-2-1-3-5-11)12-6-7-28(23,24)10-12/h1-5,12H,6-10H2,(H2,17,21)/t12-/m0/s1
InChIKeySGHYGBUYBRBGEA-LBPRGKRZSA-N
MW458.61 g/mol
LogP1.43
Rot. Bonds8

About 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30399565) has the molecular formula C16H18N4O4S4 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID30399565
Molecular FormulaC16H18N4O4S4
Molecular Weight458.61 g/mol
Exact Mass458.02
IUPAC Name2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H18N4O4S4/c17-13(21)8-25-15-18-19-16(27-15)26-9-14(22)20(11-4-2-1-3-5-11)12-6-7-28(23,24)10-12/h1-5,12H,6-10H2,(H2,17,21)/t12-/m0/s1
InChIKeySGHYGBUYBRBGEA-LBPRGKRZSA-N
XLogP1.43
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242786
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242784
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 41135251
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724233
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41227949

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30399565) is 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SGHYGBUYBRBGEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O4S4/c17-13(21)8-25-15-18-19-16(27-15)26-9-14(22)20(11-4-2-1-3-5-11)12-6-7-28(23,24)10-12/h1-5,12H,6-10H2,(H2,17,21)/t12-/m0/s1.
What are the key properties of 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 458.61 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30399565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).