S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C14H15N3O2S3 — CID 22242959

IUPACS-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1
InChIInChI=1S/C14H15N3O2S3/c1-9(18)22-11-6-17(7-11)14-16-10(8-21-14)5-15-13(19)12-3-2-4-20-12/h2-4,8,11H,5-7H2,1H3,(H,15,19)
InChIKeyFPVZHLIVBBLGDQ-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.60
Rot. Bonds5

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

S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 22242959) has the molecular formula C14H15N3O2S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID22242959
Molecular FormulaC14H15N3O2S3
Molecular Weight353.49 g/mol
Exact Mass353.03
IUPAC NameS-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1
InChIInChI=1S/C14H15N3O2S3/c1-9(18)22-11-6-17(7-11)14-16-10(8-21-14)5-15-13(19)12-3-2-4-20-12/h2-4,8,11H,5-7H2,1H3,(H,15,19)
InChIKeyFPVZHLIVBBLGDQ-UHFFFAOYSA-N
XLogP2.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
5-acetyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
CID 91768510
S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 139980939
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131725348
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 58595199
N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 60982202
2-methylsulfanyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 91760407
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 71807389
N-benzylthiophene-2-carboxamide
CID 574227
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
2-morpholin-4-yl-N'-(thiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 18120603
N-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 16820241

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 22242959) is S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(c2nc(CNC(=O)c3cccs3)cs2)C1.
What is the InChIKey of S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is FPVZHLIVBBLGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S3/c1-9(18)22-11-6-17(7-11)14-16-10(8-21-14)5-15-13(19)12-3-2-4-20-12/h2-4,8,11H,5-7H2,1H3,(H,15,19).
What are the key properties of S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 353.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[(thiophene-2-carbonylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 22242959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).