S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C10H11ClN2O2S2 — CID 168705609

IUPACS-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C)c(Cl)s2)C1
InChIInChI=1S/C10H11ClN2O2S2/c1-5-9(11)17-10(12-5)13-4-7(3-8(13)15)16-6(2)14/h7H,3-4H2,1-2H3
InChIKeyNDDYTICELCIFPM-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.49
Rot. Bonds2

About S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705609) has the molecular formula C10H11ClN2O2S2 and a molecular weight of 290.80 g/mol. Its IUPAC name is S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705609
Molecular FormulaC10H11ClN2O2S2
Molecular Weight290.80 g/mol
Exact Mass290.00
IUPAC NameS-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(C)c(Cl)s2)C1
InChIInChI=1S/C10H11ClN2O2S2/c1-5-9(11)17-10(12-5)13-4-7(3-8(13)15)16-6(2)14/h7H,3-4H2,1-2H3
InChIKeyNDDYTICELCIFPM-UHFFFAOYSA-N
XLogP2.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662706
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 168704976
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704766
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705609) is S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(C)c(Cl)s2)C1.
What is the InChIKey of S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is NDDYTICELCIFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S2/c1-5-9(11)17-10(12-5)13-4-7(3-8(13)15)16-6(2)14/h7H,3-4H2,1-2H3.
What are the key properties of S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 290.80 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).