1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

C22H15ClN4O4S — CID 46703911

IUPAC1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O4S/c23-19-10-5-16(13-20(19)27(29)30)26-22(28)25-15-3-8-18(9-4-15)31-17-6-1-14(2-7-17)21-24-11-12-32-21/h1-13H,(H2,25,26,28)
InChIKeyLDUTYZKJUAKLBG-UHFFFAOYSA-N
MW466.91 g/mol
LogP6.81
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (PubChem CID 46703911) has the molecular formula C22H15ClN4O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
PubChem CID46703911
Molecular FormulaC22H15ClN4O4S
Molecular Weight466.91 g/mol
Exact Mass466.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN4O4S/c23-19-10-5-16(13-20(19)27(29)30)26-22(28)25-15-3-8-18(9-4-15)31-17-6-1-14(2-7-17)21-24-11-12-32-21/h1-13H,(H2,25,26,28)
InChIKeyLDUTYZKJUAKLBG-UHFFFAOYSA-N
XLogP6.81
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.91
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (CID 46703911) is 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The InChIKey is LDUTYZKJUAKLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4S/c23-19-10-5-16(13-20(19)27(29)30)26-22(28)25-15-3-8-18(9-4-15)31-17-6-1-14(2-7-17)21-24-11-12-32-21/h1-13H,(H2,25,26,28).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea has a molecular weight of 466.91 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 46703911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).