3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione

C12H11N3O2S — CID 72926617

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
SMILESO=C1CCNC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C12H11N3O2S/c16-11-5-6-13-12(17)15(11)7-10-14-8-3-1-2-4-9(8)18-10/h1-4H,5-7H2,(H,13,17)
InChIKeyYJXRPYFNUZKHDU-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione

3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione (PubChem CID 72926617) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
PubChem CID72926617
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
SMILESO=C1CCNC(=O)N1Cc1nc2ccccc2s1
InChIInChI=1S/C12H11N3O2S/c16-11-5-6-13-12(17)15(11)7-10-14-8-3-1-2-4-9(8)18-10/h1-4H,5-7H2,(H,13,17)
InChIKeyYJXRPYFNUZKHDU-UHFFFAOYSA-N
XLogP1.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
3-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 72902809
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
3-(1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72881914
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
(5R)-3-(1,3-benzothiazol-2-ylmethyl)-5-(2-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 2702495
(5S)-3-(1,3-benzothiazol-2-ylmethyl)-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 7300064
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxo-2H-1λ6,2,3-benzothiadiazin-4-one
CID 4783770

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione (CID 72926617) is 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione is O=C1CCNC(=O)N1Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione?
The InChIKey is YJXRPYFNUZKHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-11-5-6-13-12(17)15(11)7-10-14-8-3-1-2-4-9(8)18-10/h1-4H,5-7H2,(H,13,17).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione?
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione has a molecular weight of 261.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 72926617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).