S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C10H13N3O2S2 — CID 23598381

IUPACS-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCNC(=O)c1csc(N2CC(SC(C)=O)C2)n1
InChIInChI=1S/C10H13N3O2S2/c1-6(14)17-7-3-13(4-7)10-12-8(5-16-10)9(15)11-2/h5,7H,3-4H2,1-2H3,(H,11,15)
InChIKeyRBRKZXCGXNZQEW-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.97
Rot. Bonds3

About S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 23598381) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID23598381
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC NameS-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCNC(=O)c1csc(N2CC(SC(C)=O)C2)n1
InChIInChI=1S/C10H13N3O2S2/c1-6(14)17-7-3-13(4-7)10-12-8(5-16-10)9(15)11-2/h5,7H,3-4H2,1-2H3,(H,11,15)
InChIKeyRBRKZXCGXNZQEW-UHFFFAOYSA-N
XLogP0.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 139980939
S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598369
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 58595199
2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980898
[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980927
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
CID 22242732
S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 22242959
(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10276330
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-4-carboxylate
CID 104961725
N,2-dimethyl-1,3-thiazole-4-carboxamide;methanol
CID 90101890
N-cyclopentyl-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95051461

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 23598381) is S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CNC(=O)c1csc(N2CC(SC(C)=O)C2)n1.
What is the InChIKey of S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is RBRKZXCGXNZQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-6(14)17-7-3-13(4-7)10-12-8(5-16-10)9(15)11-2/h5,7H,3-4H2,1-2H3,(H,11,15).
What are the key properties of S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 271.37 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 23598381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).