2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide

C16H20N2O3S3 — CID 7756953

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S3/c1-2-8-18(12-7-9-24(20,21)11-12)15(19)10-22-16-17-13-5-3-4-6-14(13)23-16/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyWSSWHGAPVFHVNI-GFCCVEGCSA-N
MW384.55 g/mol
LogP2.81
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (PubChem CID 7756953) has the molecular formula C16H20N2O3S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
PubChem CID7756953
Molecular FormulaC16H20N2O3S3
Molecular Weight384.55 g/mol
Exact Mass384.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S3/c1-2-8-18(12-7-9-24(20,21)11-12)15(19)10-22-16-17-13-5-3-4-6-14(13)23-16/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyWSSWHGAPVFHVNI-GFCCVEGCSA-N
XLogP2.81
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 4041440
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565895
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 8787283
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 9440891
3-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97341944
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 8663270

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (CID 7756953) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is CCCN(C(=O)CSc1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The InChIKey is WSSWHGAPVFHVNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O3S3/c1-2-8-18(12-7-9-24(20,21)11-12)15(19)10-22-16-17-13-5-3-4-6-14(13)23-16/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide has a molecular weight of 384.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is sourced from PubChem (CID 7756953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).