(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one

C17H14N2O2S2 — CID 40562860

IUPAC(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1N[C@@H](CCSc2nc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C17H14N2O2S2/c20-16-11-5-1-3-7-13(11)21-15(19-16)9-10-22-17-18-12-6-2-4-8-14(12)23-17/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1
InChIKeyVUBHPQHAKWCDFD-OAHLLOKOSA-N
MW342.45 g/mol
LogP3.93
Rot. Bonds4

About (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one

(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 40562860) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID40562860
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1N[C@@H](CCSc2nc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C17H14N2O2S2/c20-16-11-5-1-3-7-13(11)21-15(19-16)9-10-22-17-18-12-6-2-4-8-14(12)23-17/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1
InChIKeyVUBHPQHAKWCDFD-OAHLLOKOSA-N
XLogP3.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one with MolForge

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Related Compounds

2-(2-piperidin-3-ylethylsulfanyl)-1,3-benzothiazole
CID 62358217
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
(3aR,4S,7S,7aR)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98526108
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one (CID 40562860) is (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one is O=C1N[C@@H](CCSc2nc3ccccc3s2)Oc2ccccc21.
What is the InChIKey of (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is VUBHPQHAKWCDFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c20-16-11-5-1-3-7-13(11)21-15(19-16)9-10-22-17-18-12-6-2-4-8-14(12)23-17/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one?
(2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 342.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 40562860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).