5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide

C18H12BrClN2O3S — CID 4853623

IUPAC5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H12BrClN2O3S/c19-11-2-3-13(20)12(8-11)17(23)22-18-21-14(9-26-18)10-1-4-15-16(7-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23)
InChIKeyYSSUVJMVKZAJBF-UHFFFAOYSA-N
MW451.73 g/mol
LogP5.25
Rot. Bonds3

About 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide

5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4853623) has the molecular formula C18H12BrClN2O3S and a molecular weight of 451.73 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID4853623
Molecular FormulaC18H12BrClN2O3S
Molecular Weight451.73 g/mol
Exact Mass449.94
IUPAC Name5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H12BrClN2O3S/c19-11-2-3-13(20)12(8-11)17(23)22-18-21-14(9-26-18)10-1-4-15-16(7-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23)
InChIKeyYSSUVJMVKZAJBF-UHFFFAOYSA-N
XLogP5.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.73
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162603
2-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 27669360
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 2329434
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55334288
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxy-5-methylbenzamide
CID 34053840
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84560633
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 55388449
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17418799
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide (CID 4853623) is 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is YSSUVJMVKZAJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O3S/c19-11-2-3-13(20)12(8-11)17(23)22-18-21-14(9-26-18)10-1-4-15-16(7-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23).
What are the key properties of 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide?
5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 451.73 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4853623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).