1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one

C14H15N3O2S2 — CID 17414628

IUPAC1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one
SMILESCC(SC1=Nc2ccccc2CS1)C(=O)N1CCNC1=O
InChIInChI=1S/C14H15N3O2S2/c1-9(12(18)17-7-6-15-13(17)19)21-14-16-11-5-3-2-4-10(11)8-20-14/h2-5,9H,6-8H2,1H3,(H,15,19)
InChIKeyLBBLDRPWJZIQDB-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.59
Rot. Bonds2

About 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one

1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one (PubChem CID 17414628) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one
PubChem CID17414628
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one
SMILESCC(SC1=Nc2ccccc2CS1)C(=O)N1CCNC1=O
InChIInChI=1S/C14H15N3O2S2/c1-9(12(18)17-7-6-15-13(17)19)21-14-16-11-5-3-2-4-10(11)8-20-14/h2-5,9H,6-8H2,1H3,(H,15,19)
InChIKeyLBBLDRPWJZIQDB-UHFFFAOYSA-N
XLogP2.59
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one (CID 17414628) is 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one is CC(SC1=Nc2ccccc2CS1)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one?
The InChIKey is LBBLDRPWJZIQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9(12(18)17-7-6-15-13(17)19)21-14-16-11-5-3-2-4-10(11)8-20-14/h2-5,9H,6-8H2,1H3,(H,15,19).
What are the key properties of 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one?
1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one has a molecular weight of 321.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one is sourced from PubChem (CID 17414628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).