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

C15H9ClF3N3OS — CID 127029991

IUPAC1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9ClF3N3OS/c16-9-7-8(15(17,18)19)5-6-10(9)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyPEITUKIXHBWDAE-UHFFFAOYSA-N
MW371.77 g/mol
LogP5.61
Rot. Bonds2

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

1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 127029991) has the molecular formula C15H9ClF3N3OS and a molecular weight of 371.77 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
PubChem CID127029991
Molecular FormulaC15H9ClF3N3OS
Molecular Weight371.77 g/mol
Exact Mass371.01
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9ClF3N3OS/c16-9-7-8(15(17,18)19)5-6-10(9)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h1-7H,(H2,20,21,22,23)
InChIKeyPEITUKIXHBWDAE-UHFFFAOYSA-N
XLogP5.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.77
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 14441724
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 127029991) is 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is O=C(Nc1nc2ccccc2s1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is PEITUKIXHBWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3OS/c16-9-7-8(15(17,18)19)5-6-10(9)20-13(23)22-14-21-11-3-1-2-4-12(11)24-14/h1-7H,(H2,20,21,22,23).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 371.77 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127029991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).