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

C11H16N4O3S3 — CID 7797486

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H16N4O3S3/c1-2-4-12-10-14-15-11(20-10)19-6-9(16)13-8-3-5-21(17,18)7-8/h2,8H,1,3-7H2,(H,12,14)(H,13,16)/t8-/m0/s1
InChIKeyBZJHKDDDTZMDJD-QMMMGPOBSA-N
MW348.48 g/mol
LogP0.53
Rot. Bonds7

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7797486) has the molecular formula C11H16N4O3S3 and a molecular weight of 348.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7797486
Molecular FormulaC11H16N4O3S3
Molecular Weight348.48 g/mol
Exact Mass348.04
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H16N4O3S3/c1-2-4-12-10-14-15-11(20-10)19-6-9(16)13-8-3-5-21(17,18)7-8/h2,8H,1,3-7H2,(H,12,14)(H,13,16)/t8-/m0/s1
InChIKeyBZJHKDDDTZMDJD-QMMMGPOBSA-N
XLogP0.53
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9378701
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2998898
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2646888
N-(1-adamantyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798116
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8603189
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142
N-cyclohexyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46826483
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591206
1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
CID 47395810

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7797486) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BZJHKDDDTZMDJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O3S3/c1-2-4-12-10-14-15-11(20-10)19-6-9(16)13-8-3-5-21(17,18)7-8/h2,8H,1,3-7H2,(H,12,14)(H,13,16)/t8-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 348.48 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 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-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7797486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).