ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C13H20N4O5S3 — CID 55640245

IUPACethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H20N4O5S3/c1-4-22-12(19)14-11-15-16-13(24-11)23-8(2)10(18)17(3)9-5-6-25(20,21)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,19)
InChIKeyKXOBTTJKANUFGI-UHFFFAOYSA-N
MW408.53 g/mol
LogP1.23
Rot. Bonds6

About ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55640245) has the molecular formula C13H20N4O5S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55640245
Molecular FormulaC13H20N4O5S3
Molecular Weight408.53 g/mol
Exact Mass408.06
IUPAC Nameethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C13H20N4O5S3/c1-4-22-12(19)14-11-15-16-13(24-11)23-8(2)10(18)17(3)9-5-6-25(20,21)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,19)
InChIKeyKXOBTTJKANUFGI-UHFFFAOYSA-N
XLogP1.23
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41458949
ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602524
ethyl 2-[2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8546868
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562953
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9378221
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41409100
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55640245) is ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SC(C)C(=O)N(C)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is KXOBTTJKANUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S3/c1-4-22-12(19)14-11-15-16-13(24-11)23-8(2)10(18)17(3)9-5-6-25(20,21)7-9/h8-9H,4-7H2,1-3H3,(H,14,15,19).
What are the key properties of ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 408.53 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55640245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).