1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea

C18H16F3N3O2S — CID 13269416

IUPAC1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-10(2)23-17(25)24-12-3-5-15(14(8-12)18(19,20)21)26-13-4-6-16-11(7-13)9-22-27-16/h3-10H,1-2H3,(H2,23,24,25)
InChIKeyKXRZUSOTTPOABI-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.64
Rot. Bonds4

About 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea

1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea (PubChem CID 13269416) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea
PubChem CID13269416
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O2S/c1-10(2)23-17(25)24-12-3-5-15(14(8-12)18(19,20)21)26-13-4-6-16-11(7-13)9-22-27-16/h3-10H,1-2H3,(H2,23,24,25)
InChIKeyKXRZUSOTTPOABI-UHFFFAOYSA-N
XLogP5.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzenamine, 4-(1,2-benzisothiazol-5-yloxy)-3-(trifluoromethyl)-
CID 13269402
5-(4'-Methylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269415
5-(4'-Dimethylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269417
3-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 13269419
3-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
CID 13269421
1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CID 23320449
N-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 23320452
5-[4'-(N-methoxy-N-methylaminocarbonylamino)-2'-trifluoromethylphenoxy]-benzisothiazole
CID 53826873
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
CID 70516172
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
CID 70520520
1,1-Diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea
CID 70520914
N-{4-[(1,2-Benzothiazol-5-yl)oxy]phenyl}-N'-methylurea
CID 13269403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea (CID 13269416) is 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea?
The InChIKey is KXRZUSOTTPOABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-10(2)23-17(25)24-12-3-5-15(14(8-12)18(19,20)21)26-13-4-6-16-11(7-13)9-22-27-16/h3-10H,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea?
1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea has a molecular weight of 395.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 13269416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).