1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea

C16H16N4O2S — CID 71655668

IUPAC1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccncc3OC)cc2s1
InChIInChI=1S/C16H16N4O2S/c1-3-18-15(21)20-16-19-12-5-4-10(8-14(12)23-16)11-6-7-17-9-13(11)22-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyGSWKIUPSAIYBOM-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.51
Rot. Bonds4

About 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 71655668) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
PubChem CID71655668
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccncc3OC)cc2s1
InChIInChI=1S/C16H16N4O2S/c1-3-18-15(21)20-16-19-12-5-4-10(8-14(12)23-16)11-6-7-17-9-13(11)22-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyGSWKIUPSAIYBOM-UHFFFAOYSA-N
XLogP3.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 71655668) is 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(-c3ccncc3OC)cc2s1.
What is the InChIKey of 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is GSWKIUPSAIYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-18-15(21)20-16-19-12-5-4-10(8-14(12)23-16)11-6-7-17-9-13(11)22-2/h4-9H,3H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 328.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).