1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

C15H13N3O2S — CID 950701

IUPAC1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-11-8-6-10(7-9-11)16-14(19)18-15-17-12-4-2-3-5-13(12)21-15/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyWBIIPEDQLRNFKQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.95
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (PubChem CID 950701) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
PubChem CID950701
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13N3O2S/c1-20-11-8-6-10(7-9-11)16-14(19)18-15-17-12-4-2-3-5-13(12)21-15/h2-9H,1H3,(H2,16,17,18,19)
InChIKeyWBIIPEDQLRNFKQ-UHFFFAOYSA-N
XLogP3.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (CID 950701) is 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is WBIIPEDQLRNFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-11-8-6-10(7-9-11)16-14(19)18-15-17-12-4-2-3-5-13(12)21-15/h2-9H,1H3,(H2,16,17,18,19).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 299.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 950701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).