1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C16H14N4O2S — CID 87405965

IUPAC1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H14N4O2S/c21-14-4-2-1-3-12(14)9-18-15(22)20-16-19-13(10-23-16)11-5-7-17-8-6-11/h1-8,10,21H,9H2,(H2,18,19,20,22)
InChIKeyAAJJTYFYVYZEFM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.23
Rot. Bonds4

About 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405965) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405965
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H14N4O2S/c21-14-4-2-1-3-12(14)9-18-15(22)20-16-19-13(10-23-16)11-5-7-17-8-6-11/h1-8,10,21H,9H2,(H2,18,19,20,22)
InChIKeyAAJJTYFYVYZEFM-UHFFFAOYSA-N
XLogP3.23
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405965) is 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is O=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is AAJJTYFYVYZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14-4-2-1-3-12(14)9-18-15(22)20-16-19-13(10-23-16)11-5-7-17-8-6-11/h1-8,10,21H,9H2,(H2,18,19,20,22).
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 326.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).