2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide

C19H15BrF4N4O2S — CID 178113833

IUPAC2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCNC(=O)C(c1cc(Br)c2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C19H15BrF4N4O2S/c1-2-25-16(29)14(19(22,23)24)9-7-12(20)15-13(8-9)31-18(27-15)28-17(30)26-11-5-3-10(21)4-6-11/h3-8,14H,2H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHKNUWSFKTKJDIC-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.62
Rot. Bonds5

About 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide

2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide (PubChem CID 178113833) has the molecular formula C19H15BrF4N4O2S and a molecular weight of 519.32 g/mol. Its IUPAC name is 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
PubChem CID178113833
Molecular FormulaC19H15BrF4N4O2S
Molecular Weight519.32 g/mol
Exact Mass518.00
IUPAC Name2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCNC(=O)C(c1cc(Br)c2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C19H15BrF4N4O2S/c1-2-25-16(29)14(19(22,23)24)9-7-12(20)15-13(8-9)31-18(27-15)28-17(30)26-11-5-3-10(21)4-6-11/h3-8,14H,2H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHKNUWSFKTKJDIC-UHFFFAOYSA-N
XLogP5.62
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113480
N,N-diethyl-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897694
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
(2S)-N-(4-bromo-6-chloro-1,3-benzothiazol-2-yl)-2-chloropropanamide
CID 28662008
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 86654970
CID 89172846
CID 89172846
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The IUPAC name of 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide (CID 178113833) is 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide is CCNC(=O)C(c1cc(Br)c2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The InChIKey is HKNUWSFKTKJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N4O2S/c1-2-25-16(29)14(19(22,23)24)9-7-12(20)15-13(8-9)31-18(27-15)28-17(30)26-11-5-3-10(21)4-6-11/h3-8,14H,2H2,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide?
2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide has a molecular weight of 519.32 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide is sourced from PubChem (CID 178113833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).