1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one

C16H21N3OS2 — CID 144620733

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one
SMILESCC1CN(Cc2nc3ccccc3s2)C(=O)N1CC(C)(C)S
InChIInChI=1S/C16H21N3OS2/c1-11-8-18(15(20)19(11)10-16(2,3)21)9-14-17-12-6-4-5-7-13(12)22-14/h4-7,11,21H,8-10H2,1-3H3
InChIKeyOGJCVPYGCORKMY-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.63
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one

1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one (PubChem CID 144620733) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one
PubChem CID144620733
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one
SMILESCC1CN(Cc2nc3ccccc3s2)C(=O)N1CC(C)(C)S
InChIInChI=1S/C16H21N3OS2/c1-11-8-18(15(20)19(11)10-16(2,3)21)9-14-17-12-6-4-5-7-13(12)22-14/h4-7,11,21H,8-10H2,1-3H3
InChIKeyOGJCVPYGCORKMY-UHFFFAOYSA-N
XLogP3.63
TPSA36.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
CID 168700336
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
3-(1,3-benzothiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70757949
2-[(2,5,5-trimethylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632221
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one (CID 144620733) is 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one is CC1CN(Cc2nc3ccccc3s2)C(=O)N1CC(C)(C)S.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one?
The InChIKey is OGJCVPYGCORKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-11-8-18(15(20)19(11)10-16(2,3)21)9-14-17-12-6-4-5-7-13(12)22-14/h4-7,11,21H,8-10H2,1-3H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one?
1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one has a molecular weight of 335.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one is sourced from PubChem (CID 144620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).