1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C17H12F3N3O3S — CID 993023

IUPAC1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cccc2sc(NC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)nc12
InChIInChI=1S/C17H12F3N3O3S/c1-9-5-4-8-12-13(9)21-15(27-12)22-14(24)23-17(16(18,19)20)25-10-6-2-3-7-11(10)26-17/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyQJZXRIWNMJUIRO-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.41
Rot. Bonds2

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

1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 993023) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID993023
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cccc2sc(NC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)nc12
InChIInChI=1S/C17H12F3N3O3S/c1-9-5-4-8-12-13(9)21-15(27-12)22-14(24)23-17(16(18,19)20)25-10-6-2-3-7-11(10)26-17/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyQJZXRIWNMJUIRO-UHFFFAOYSA-N
XLogP4.41
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 167869882
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
2,2-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 59232817
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
2,4,5-trimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 35871795
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24608180
tert-butyl (2R,3S,4S)-2-hydroxy-2-methyl-4-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3,4-dihydrochromene-3-carboxylate
CID 132849709
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 993023) is 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is Cc1cccc2sc(NC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)nc12.
What is the InChIKey of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is QJZXRIWNMJUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-9-5-4-8-12-13(9)21-15(27-12)22-14(24)23-17(16(18,19)20)25-10-6-2-3-7-11(10)26-17/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 395.36 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 993023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).