1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane

C14H16N2OS2 — CID 165012603

IUPAC1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
SMILESCC.CC(=O)C1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C12H10N2OS2.C2H6/c1-7(15)9-6-16-11(14-9)12-13-8-4-2-3-5-10(8)17-12;1-2/h2-5,9H,6H2,1H3;1-2H3
InChIKeyJXUACUXMKRQXMA-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.77
Rot. Bonds2

About 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane

1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane (PubChem CID 165012603) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
PubChem CID165012603
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
SMILESCC.CC(=O)C1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C12H10N2OS2.C2H6/c1-7(15)9-6-16-11(14-9)12-13-8-4-2-3-5-10(8)17-12;1-2/h2-5,9H,6H2,1H3;1-2H3
InChIKeyJXUACUXMKRQXMA-UHFFFAOYSA-N
XLogP3.77
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane with MolForge

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797729
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile
CID 134439544
1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59859461
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859445
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 167282291
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane (CID 165012603) is 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane is CC.CC(=O)C1CSC(c2nc3ccccc3s2)=N1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane?
The InChIKey is JXUACUXMKRQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS2.C2H6/c1-7(15)9-6-16-11(14-9)12-13-8-4-2-3-5-10(8)17-12;1-2/h2-5,9H,6H2,1H3;1-2H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane?
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane has a molecular weight of 292.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane is sourced from PubChem (CID 165012603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).