1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C15H9ClF3N3O3S — CID 127053135

IUPAC1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H9ClF3N3O3S/c16-9-5-7(1-4-11(9)23)20-13(24)22-14-21-10-3-2-8(6-12(10)26-14)25-15(17,18)19/h1-6,23H,(H2,20,21,22,24)
InChIKeyINVIWZBFJSKZLF-UHFFFAOYSA-N
MW403.77 g/mol
LogP5.20
Rot. Bonds3

About 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 127053135) has the molecular formula C15H9ClF3N3O3S and a molecular weight of 403.77 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID127053135
Molecular FormulaC15H9ClF3N3O3S
Molecular Weight403.77 g/mol
Exact Mass403.00
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C15H9ClF3N3O3S/c16-9-5-7(1-4-11(9)23)20-13(24)22-14-21-10-3-2-8(6-12(10)26-14)25-15(17,18)19/h1-6,23H,(H2,20,21,22,24)
InChIKeyINVIWZBFJSKZLF-UHFFFAOYSA-N
XLogP5.20
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.77
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 151022798
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-[2-(3-chloro-4-hydroxyanilino)-1,3-benzothiazol-6-yl]acetamide
CID 142733972
N-methyl-4-[[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 175678406
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 127053135) is 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is INVIWZBFJSKZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3S/c16-9-5-7(1-4-11(9)23)20-13(24)22-14-21-10-3-2-8(6-12(10)26-14)25-15(17,18)19/h1-6,23H,(H2,20,21,22,24).
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 403.77 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 127053135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).