3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea

C17H13ClN4O4S — CID 177198430

IUPAC3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(Cl)c2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4S/c1-21(12-5-3-6-13(9-12)22(24)25)17(23)20-16-19-10-15(27-16)26-14-7-2-4-11(18)8-14/h2-10H,1H3,(H,19,20,23)
InChIKeyRFJHZVHEPRQPIP-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.17
Rot. Bonds5

About 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea

3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea (PubChem CID 177198430) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea.

Molecular Properties

Compound Name3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea
PubChem CID177198430
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC Name3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(Cl)c2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4S/c1-21(12-5-3-6-13(9-12)22(24)25)17(23)20-16-19-10-15(27-16)26-14-7-2-4-11(18)8-14/h2-10H,1H3,(H,19,20,23)
InChIKeyRFJHZVHEPRQPIP-UHFFFAOYSA-N
XLogP5.17
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea?
The IUPAC name of 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea (CID 177198430) is 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea.
What is the SMILES notation for 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea?
The canonical SMILES for 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea is CN(C(=O)Nc1ncc(Oc2cccc(Cl)c2)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea?
The InChIKey is RFJHZVHEPRQPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c1-21(12-5-3-6-13(9-12)22(24)25)17(23)20-16-19-10-15(27-16)26-14-7-2-4-11(18)8-14/h2-10H,1H3,(H,19,20,23).
What are the key properties of 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea?
3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea has a molecular weight of 404.84 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea is sourced from PubChem (CID 177198430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).