3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one

C14H12ClNO2S2 — CID 4963009

IUPAC3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
SMILESCCC1CSC(=O)N1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H12ClNO2S2/c1-2-8-7-19-14(18)16(8)13(17)12-11(15)9-5-3-4-6-10(9)20-12/h3-6,8H,2,7H2,1H3
InChIKeyZCPISQLYWIAUAI-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.64
Rot. Bonds2

About 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one

3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one (PubChem CID 4963009) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
PubChem CID4963009
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
SMILESCCC1CSC(=O)N1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H12ClNO2S2/c1-2-8-7-19-14(18)16(8)13(17)12-11(15)9-5-3-4-6-10(9)20-12/h3-6,8H,2,7H2,1H3
InChIKeyZCPISQLYWIAUAI-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one?
The IUPAC name of 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one (CID 4963009) is 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one?
The canonical SMILES for 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one is CCC1CSC(=O)N1C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one?
The InChIKey is ZCPISQLYWIAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c1-2-8-7-19-14(18)16(8)13(17)12-11(15)9-5-3-4-6-10(9)20-12/h3-6,8H,2,7H2,1H3.
What are the key properties of 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one?
3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one has a molecular weight of 325.84 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 4963009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).