1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea

C20H15N3O2S — CID 135742005

IUPAC1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H15N3O2S/c24-17-11-10-14(22-20(25)21-13-6-2-1-3-7-13)12-15(17)19-23-16-8-4-5-9-18(16)26-19/h1-12,24H,(H2,21,22,25)
InChIKeyHKRMPJVDMMMYOC-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.31
Rot. Bonds3

About 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea

1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea (PubChem CID 135742005) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea
PubChem CID135742005
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H15N3O2S/c24-17-11-10-14(22-20(25)21-13-6-2-1-3-7-13)12-15(17)19-23-16-8-4-5-9-18(16)26-19/h1-12,24H,(H2,21,22,25)
InChIKeyHKRMPJVDMMMYOC-UHFFFAOYSA-N
XLogP5.31
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea (CID 135742005) is 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea?
The InChIKey is HKRMPJVDMMMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-17-11-10-14(22-20(25)21-13-6-2-1-3-7-13)12-15(17)19-23-16-8-4-5-9-18(16)26-19/h1-12,24H,(H2,21,22,25).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea?
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea has a molecular weight of 361.43 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-phenylurea is sourced from PubChem (CID 135742005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).