N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide

C22H17BrN2O3S — CID 2263777

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br
InChIInChI=1S/C22H17BrN2O3S/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27)
InChIKeyRKHFBNYKNRYPTJ-UHFFFAOYSA-N
MW469.36 g/mol
LogP6.08
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide (PubChem CID 2263777) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
PubChem CID2263777
Molecular FormulaC22H17BrN2O3S
Molecular Weight469.36 g/mol
Exact Mass468.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br
InChIInChI=1S/C22H17BrN2O3S/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27)
InChIKeyRKHFBNYKNRYPTJ-UHFFFAOYSA-N
XLogP6.08
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide (CID 2263777) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is RKHFBNYKNRYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c1-2-28-19-10-7-13(11-16(19)23)21(27)24-14-8-9-18(26)15(12-14)22-25-17-5-3-4-6-20(17)29-22/h3-12,26H,2H2,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 469.36 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 2263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).