N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C24H18BrFN4O3S — CID 138393293

IUPACN-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIInChI=1S/C24H18BrFN4O3S/c25-14-2-1-3-15(10-14)27-23(32)28-20-11-16(6-8-18(20)26)33-17-7-9-19-21(12-17)34-24(29-19)30-22(31)13-4-5-13/h1-3,6-13H,4-5H2,(H2,27,28,32)(H,29,30,31)
InChIKeyRIVQMLWSKYAVFY-UHFFFAOYSA-N
MW541.40 g/mol
LogP6.98
Rot. Bonds6

About N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 138393293) has the molecular formula C24H18BrFN4O3S and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID138393293
Molecular FormulaC24H18BrFN4O3S
Molecular Weight541.40 g/mol
Exact Mass540.03
IUPAC NameN-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIInChI=1S/C24H18BrFN4O3S/c25-14-2-1-3-15(10-14)27-23(32)28-20-11-16(6-8-18(20)26)33-17-7-9-19-21(12-17)34-24(29-19)30-22(31)13-4-5-13/h1-3,6-13H,4-5H2,(H2,27,28,32)(H,29,30,31)
InChIKeyRIVQMLWSKYAVFY-UHFFFAOYSA-N
XLogP6.98
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 138393290
2,2-dibromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropanecarboxamide
CID 4171316
N-{7-Cyano-6-[4-Fluoro-3-({[3-(Trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-Benzothiazol-2-Yl}cyclopropanecarboxamide
CID 71627417
N-(6-(4-Fluoro-3-(2-(3-(trifluoromethoxy)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide
CID 141735067
N-[6-[3-[[2-(3,4-dimethylphenyl)acetyl]amino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735070
N-[6-[4-fluoro-3-[(3-methylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735079
N-[6-[4-fluoro-3-[[2-(3-nitrophenyl)acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735083
N-[6-[4-fluoro-3-[[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735084
N-[6-[3-[[2-(3-cyanophenyl)acetyl]amino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735088
N-[6-[4-fluoro-3-[[2-(3-methylphenyl)acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735095
N-[6-[3-[(3-acetylphenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735097
N-[6-[4-fluoro-3-[3-[3-(trifluoromethyl)phenyl]propanoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 141735098

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 138393293) is N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F.
What is the InChIKey of N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is RIVQMLWSKYAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O3S/c25-14-2-1-3-15(10-14)27-23(32)28-20-11-16(6-8-18(20)26)33-17-7-9-19-21(12-17)34-24(29-19)30-22(31)13-4-5-13/h1-3,6-13H,4-5H2,(H2,27,28,32)(H,29,30,31).
What are the key properties of N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 541.40 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(3-bromophenyl)carbamoylamino]-4-fluorophenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138393293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).