1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C16H11ClF3N3OS — CID 121082445

IUPAC1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1c(Cl)ccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H11ClF3N3OS/c1-8-11(17)5-6-12-13(8)22-15(25-12)23-14(24)21-10-4-2-3-9(7-10)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24)
InChIKeyOQKZOISAVUDTOR-UHFFFAOYSA-N
MW385.80 g/mol
LogP5.92
Rot. Bonds2

About 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121082445) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121082445
Molecular FormulaC16H11ClF3N3OS
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1c(Cl)ccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H11ClF3N3OS/c1-8-11(17)5-6-12-13(8)22-15(25-12)23-14(24)21-10-4-2-3-9(7-10)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24)
InChIKeyOQKZOISAVUDTOR-UHFFFAOYSA-N
XLogP5.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.80
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
CID 121082431
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082576
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082295
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501440

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121082445) is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is Cc1c(Cl)ccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OQKZOISAVUDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c1-8-11(17)5-6-12-13(8)22-15(25-12)23-14(24)21-10-4-2-3-9(7-10)16(18,19)20/h2-7H,1H3,(H2,21,22,23,24).
What are the key properties of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 385.80 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121082445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).