1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea

C15H13N3O2S — CID 13269403

IUPAC1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ccc3sncc3c2)cc1
InChIInChI=1S/C15H13N3O2S/c1-16-15(19)18-11-2-4-12(5-3-11)20-13-6-7-14-10(8-13)9-17-21-14/h2-9H,1H3,(H2,16,18,19)
InChIKeyBNEQZJRSBQYKAF-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.84
Rot. Bonds3

About 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea

1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea (PubChem CID 13269403) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea
PubChem CID13269403
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ccc3sncc3c2)cc1
InChIInChI=1S/C15H13N3O2S/c1-16-15(19)18-11-2-4-12(5-3-11)20-13-6-7-14-10(8-13)9-17-21-14/h2-9H,1H3,(H2,16,18,19)
InChIKeyBNEQZJRSBQYKAF-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea (CID 13269403) is 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea is CNC(=O)Nc1ccc(Oc2ccc3sncc3c2)cc1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea?
The InChIKey is BNEQZJRSBQYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-16-15(19)18-11-2-4-12(5-3-11)20-13-6-7-14-10(8-13)9-17-21-14/h2-9H,1H3,(H2,16,18,19).
What are the key properties of 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea?
1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea has a molecular weight of 299.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-5-yloxy)phenyl]-3-methylurea is sourced from PubChem (CID 13269403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).