1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea

C18H15Cl2F2N3O3S — CID 87481063

About 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea

1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea (PubChem CID 87481063) has the molecular formula C18H15Cl2F2N3O3S and a molecular weight of 462.31 g/mol. Its IUPAC name is 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea.

Molecular Properties

• Compound Name: 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
• PubChem CID: 87481063
• Molecular Formula: C18H15Cl2F2N3O3S
• Molecular Weight: 462.31 g/mol
• Exact Mass: 461.02
• IUPAC Name: 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea
• SMILES: C[C@@H](Oc1cc2sc(NC(=O)NCCO)nc2cc1F)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C18H15Cl2F2N3O3S/c1-8(15-9(19)2-3-10(21)16(15)20)28-13-7-14-12(6-11(13)22)24-18(29-14)25-17(27)23-4-5-26/h2-3,6-8,26H,4-5H2,1H3,(H2,23,24,25,27)/t8-/m1/s1
• InChIKey: SUMHCTLIMCPEGL-MRVPVSSYSA-N
• XLogP: 5.14
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea?

The IUPAC name of 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea (CID 87481063) is 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea.

What is the SMILES notation for 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea?

The canonical SMILES for 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea is C[C@@H](Oc1cc2sc(NC(=O)NCCO)nc2cc1F)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea?

The InChIKey is SUMHCTLIMCPEGL-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O3S/c1-8(15-9(19)2-3-10(21)16(15)20)28-13-7-14-12(6-11(13)22)24-18(29-14)25-17(27)23-4-5-26/h2-3,6-8,26H,4-5H2,1H3,(H2,23,24,25,27)/t8-/m1/s1.

What are the key properties of 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea?

1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea has a molecular weight of 462.31 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 87481063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).