3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

C18H17BrN2O3S — CID 4800118

IUPAC3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC
InChIInChI=1S/C18H17BrN2O3S/c1-4-24-17-13(19)7-11(8-15(17)23-3)18(22)21-12-5-6-14-16(9-12)25-10(2)20-14/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyBXBKCTIDYPCPPC-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.03
Rot. Bonds5

About 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4800118) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID4800118
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCCOc1c(Br)cc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC
InChIInChI=1S/C18H17BrN2O3S/c1-4-24-17-13(19)7-11(8-15(17)23-3)18(22)21-12-5-6-14-16(9-12)25-10(2)20-14/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyBXBKCTIDYPCPPC-UHFFFAOYSA-N
XLogP5.03
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
3-bromo-4-ethoxy-5-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 4814407
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
3-bromo-4-ethoxy-5-methoxy-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55834113
3-bromo-N-(3,4-dimethylphenyl)-5-methoxy-4-propoxybenzamide
CID 5030458
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700666
N-(1,3-benzothiazol-2-ylmethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 38283893
3-bromo-4-ethoxy-5-methoxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39259896
ethyl 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4817060

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4800118) is 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is CCOc1c(Br)cc(C(=O)Nc2ccc3nc(C)sc3c2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is BXBKCTIDYPCPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-4-24-17-13(19)7-11(8-15(17)23-3)18(22)21-12-5-6-14-16(9-12)25-10(2)20-14/h5-9H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 421.32 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4800118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).