N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide

C22H17BrN2O2S — CID 2219076

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Br
InChIInChI=1S/C22H17BrN2O2S/c1-27-19-11-10-16(12-17(19)23)21(26)24-13-14-6-8-15(9-7-14)22-25-18-4-2-3-5-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyQDZIKPQIWRVTFB-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.66
Rot. Bonds5

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide (PubChem CID 2219076) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
PubChem CID2219076
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Br
InChIInChI=1S/C22H17BrN2O2S/c1-27-19-11-10-16(12-17(19)23)21(26)24-13-14-6-8-15(9-7-14)22-25-18-4-2-3-5-20(18)28-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyQDZIKPQIWRVTFB-UHFFFAOYSA-N
XLogP5.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 61033577
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide (CID 2219076) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Br.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide?
The InChIKey is QDZIKPQIWRVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-27-19-11-10-16(12-17(19)23)21(26)24-13-14-6-8-15(9-7-14)22-25-18-4-2-3-5-20(18)28-22/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide has a molecular weight of 453.36 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 2219076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).