1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea

C12H10N4O2S — CID 6626032

IUPAC1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCc1noc2ccccc12)Nc1nccs1
InChIInChI=1S/C12H10N4O2S/c17-11(15-12-13-5-6-19-12)14-7-9-8-3-1-2-4-10(8)18-16-9/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyAAUIEMZUACSWPR-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.61
Rot. Bonds3

About 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea

1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea (PubChem CID 6626032) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea
PubChem CID6626032
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCc1noc2ccccc12)Nc1nccs1
InChIInChI=1S/C12H10N4O2S/c17-11(15-12-13-5-6-19-12)14-7-9-8-3-1-2-4-10(8)18-16-9/h1-6H,7H2,(H2,13,14,15,17)
InChIKeyAAUIEMZUACSWPR-UHFFFAOYSA-N
XLogP2.61
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea (CID 6626032) is 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea is O=C(NCc1noc2ccccc12)Nc1nccs1.
What is the InChIKey of 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea?
The InChIKey is AAUIEMZUACSWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-11(15-12-13-5-6-19-12)14-7-9-8-3-1-2-4-10(8)18-16-9/h1-6H,7H2,(H2,13,14,15,17).
What are the key properties of 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea?
1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea has a molecular weight of 274.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-ylmethyl)-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 6626032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).