2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C12H12ClN3O4S3 — CID 42485624

IUPAC2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)s2)o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClN3O4S3/c13-9-2-1-8(22-9)11-15-16-12(20-11)21-5-10(17)14-7-3-4-23(18,19)6-7/h1-2,7H,3-6H2,(H,14,17)/t7-/m0/s1
InChIKeyZTFUGPXRLRWFJF-ZETCQYMHSA-N
MW393.90 g/mol
LogP1.85
Rot. Bonds5

About 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 42485624) has the molecular formula C12H12ClN3O4S3 and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID42485624
Molecular FormulaC12H12ClN3O4S3
Molecular Weight393.90 g/mol
Exact Mass392.97
IUPAC Name2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)s2)o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H12ClN3O4S3/c13-9-2-1-8(22-9)11-15-16-12(20-11)21-5-10(17)14-7-3-4-23(18,19)6-7/h1-2,7H,3-6H2,(H,14,17)/t7-/m0/s1
InChIKeyZTFUGPXRLRWFJF-ZETCQYMHSA-N
XLogP1.85
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4572602
2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2155777
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-[[5-[(1R)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9374779
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2998898
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172
N-cyclopentyl-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78765869
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2468977
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2710942
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 42485624) is 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZTFUGPXRLRWFJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClN3O4S3/c13-9-2-1-8(22-9)11-15-16-12(20-11)21-5-10(17)14-7-3-4-23(18,19)6-7/h1-2,7H,3-6H2,(H,14,17)/t7-/m0/s1.
What are the key properties of 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 393.90 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 42485624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).