1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea

C23H20FN3O3S — CID 18956572

IUPAC1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea
SMILESCC(c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1)N(O)C(N)=O
InChIInChI=1S/C23H20FN3O3S/c1-14(27(29)23(25)28)16-8-11-18(19(24)12-16)15-6-9-17(10-7-15)30-13-22-26-20-4-2-3-5-21(20)31-22/h2-12,14,29H,13H2,1H3,(H2,25,28)
InChIKeyOSOASUNVXFZWMD-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.51
Rot. Bonds6

About 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea

1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea (PubChem CID 18956572) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea
PubChem CID18956572
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea
SMILESCC(c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1)N(O)C(N)=O
InChIInChI=1S/C23H20FN3O3S/c1-14(27(29)23(25)28)16-8-11-18(19(24)12-16)15-6-9-17(10-7-15)30-13-22-26-20-4-2-3-5-21(20)31-22/h2-12,14,29H,13H2,1H3,(H2,25,28)
InChIKeyOSOASUNVXFZWMD-UHFFFAOYSA-N
XLogP5.51
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
1-hydroxy-1-[1-(6-phenylmethoxynaphthalen-2-yl)ethyl]urea
CID 54481028
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932317
ethyl 2-[4-(1,3-benzothiazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]propanoate
CID 18932127

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea?
The IUPAC name of 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea (CID 18956572) is 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea.
What is the SMILES notation for 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea?
The canonical SMILES for 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea is CC(c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)c(F)c1)N(O)C(N)=O.
What is the InChIKey of 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea?
The InChIKey is OSOASUNVXFZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-14(27(29)23(25)28)16-8-11-18(19(24)12-16)15-6-9-17(10-7-15)30-13-22-26-20-4-2-3-5-21(20)31-22/h2-12,14,29H,13H2,1H3,(H2,25,28).
What are the key properties of 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea?
1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea has a molecular weight of 437.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea is sourced from PubChem (CID 18956572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).