1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one

C20H20N4O2S — CID 45353956

IUPAC1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
SMILESCC(Nc1ccc(Cc2nc3ccccc3s2)cc1)C(=O)N1CCNC1=O
InChIInChI=1S/C20H20N4O2S/c1-13(19(25)24-11-10-21-20(24)26)22-15-8-6-14(7-9-15)12-18-23-16-4-2-3-5-17(16)27-18/h2-9,13,22H,10-12H2,1H3,(H,21,26)
InChIKeyYQODJXFXZNXARR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one

1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one (PubChem CID 45353956) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
PubChem CID45353956
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
SMILESCC(Nc1ccc(Cc2nc3ccccc3s2)cc1)C(=O)N1CCNC1=O
InChIInChI=1S/C20H20N4O2S/c1-13(19(25)24-11-10-21-20(24)26)22-15-8-6-14(7-9-15)12-18-23-16-4-2-3-5-17(16)27-18/h2-9,13,22H,10-12H2,1H3,(H,21,26)
InChIKeyYQODJXFXZNXARR-UHFFFAOYSA-N
XLogP3.24
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one (CID 45353956) is 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one is CC(Nc1ccc(Cc2nc3ccccc3s2)cc1)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one?
The InChIKey is YQODJXFXZNXARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13(19(25)24-11-10-21-20(24)26)22-15-8-6-14(7-9-15)12-18-23-16-4-2-3-5-17(16)27-18/h2-9,13,22H,10-12H2,1H3,(H,21,26).
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one?
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 45353956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).