1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

C18H13FN4O3S — CID 177198573

IUPAC1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1nc2ccccc2o1
InChIInChI=1S/C18H13FN4O3S/c1-23(18-21-13-7-2-3-8-14(13)26-18)17(24)22-16-20-10-15(27-16)25-12-6-4-5-11(19)9-12/h2-10H,1H3,(H,20,22,24)
InChIKeyXQUUMVWWARRMBF-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.88
Rot. Bonds4

About 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 177198573) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
PubChem CID177198573
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1nc2ccccc2o1
InChIInChI=1S/C18H13FN4O3S/c1-23(18-21-13-7-2-3-8-14(13)26-18)17(24)22-16-20-10-15(27-16)25-12-6-4-5-11(19)9-12/h2-10H,1H3,(H,20,22,24)
InChIKeyXQUUMVWWARRMBF-UHFFFAOYSA-N
XLogP4.88
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (CID 177198573) is 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is CN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is XQUUMVWWARRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c1-23(18-21-13-7-2-3-8-14(13)26-18)17(24)22-16-20-10-15(27-16)25-12-6-4-5-11(19)9-12/h2-10H,1H3,(H,20,22,24).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 384.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 177198573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).