1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea

C17H13ClF3N3OS — CID 127028892

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
SMILESCCc1ccc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)sc2c1
InChIInChI=1S/C17H13ClF3N3OS/c1-2-9-3-5-13-14(7-9)26-16(23-13)24-15(25)22-12-6-4-10(8-11(12)18)17(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25)
InChIKeySHFSRPPYPIJZJP-UHFFFAOYSA-N
MW399.83 g/mol
LogP6.17
Rot. Bonds3

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea (PubChem CID 127028892) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
PubChem CID127028892
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
SMILESCCc1ccc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)sc2c1
InChIInChI=1S/C17H13ClF3N3OS/c1-2-9-3-5-13-14(7-9)26-16(23-13)24-15(25)22-12-6-4-10(8-11(12)18)17(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25)
InChIKeySHFSRPPYPIJZJP-UHFFFAOYSA-N
XLogP6.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492
7-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1H-indole-2-carboxamide
CID 108745567
6-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 26243830
1-ethyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51130973
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea (CID 127028892) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea is CCc1ccc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)sc2c1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is SHFSRPPYPIJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c1-2-9-3-5-13-14(7-9)26-16(23-13)24-15(25)22-12-6-4-10(8-11(12)18)17(19,20)21/h3-8H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 399.83 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 127028892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).