2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C14H16N2O3S3 — CID 60605775

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H16N2O3S3/c1-9-2-3-11-12(6-9)21-14(15-11)16-13(17)7-20-10-4-5-22(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16,17)
InChIKeyYFDZBGIVPYWMJQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.46
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 60605775) has the molecular formula C14H16N2O3S3 and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID60605775
Molecular FormulaC14H16N2O3S3
Molecular Weight356.49 g/mol
Exact Mass356.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H16N2O3S3/c1-9-2-3-11-12(6-9)21-14(15-11)16-13(17)7-20-10-4-5-22(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16,17)
InChIKeyYFDZBGIVPYWMJQ-UHFFFAOYSA-N
XLogP2.46
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7222707
N-methyl-2-[2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465252
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 51894175
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 11918855
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18556908
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9457701
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]acetamide
CID 158921528

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 60605775) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSC3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YFDZBGIVPYWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S3/c1-9-2-3-11-12(6-9)21-14(15-11)16-13(17)7-20-10-4-5-22(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 356.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 60605775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).