1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C16H12F3N3O2S — CID 121082158

IUPAC1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3O2S/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyYRBCCSQYNZDYFU-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.97
Rot. Bonds3

About 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121082158) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121082158
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3O2S/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyYRBCCSQYNZDYFU-UHFFFAOYSA-N
XLogP4.97
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082151
2,2,2-trifluoroethyl N-(4-methoxy-1,3-benzothiazol-2-yl)carbamate
CID 52908161
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491929
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(4-ethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080246
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121082158) is 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is COc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YRBCCSQYNZDYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23).
What are the key properties of 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 367.35 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121082158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).