1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea

C22H20N4O3S — CID 118721845

IUPAC1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCOc4ccccc4)sc3c2)c1
InChIInChI=1S/C22H20N4O3S/c1-28-18-11-16(13-23-14-18)15-7-8-19-20(12-15)30-22(25-19)26-21(27)24-9-10-29-17-5-3-2-4-6-17/h2-8,11-14H,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyKNFODNKZMBNGHS-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.57
Rot. Bonds7

About 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea

1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea (PubChem CID 118721845) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea
PubChem CID118721845
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCOc4ccccc4)sc3c2)c1
InChIInChI=1S/C22H20N4O3S/c1-28-18-11-16(13-23-14-18)15-7-8-19-20(12-15)30-22(25-19)26-21(27)24-9-10-29-17-5-3-2-4-6-17/h2-8,11-14H,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyKNFODNKZMBNGHS-UHFFFAOYSA-N
XLogP4.57
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea (CID 118721845) is 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea is COc1cncc(-c2ccc3nc(NC(=O)NCCOc4ccccc4)sc3c2)c1.
What is the InChIKey of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is KNFODNKZMBNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-28-18-11-16(13-23-14-18)15-7-8-19-20(12-15)30-22(25-19)26-21(27)24-9-10-29-17-5-3-2-4-6-17/h2-8,11-14H,9-10H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea?
1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 420.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 118721845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).