2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

C21H21BrN2O5S — CID 1186583

IUPAC2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1
InChIInChI=1S/C21H21BrN2O5S/c1-5-29-13-8-6-12(7-9-13)15-11-30-21(23-15)24-20(25)14-10-16(26-2)18(27-3)19(28-4)17(14)22/h6-11H,5H2,1-4H3,(H,23,24,25)
InChIKeyIJWDMWFLAYYVSQ-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.25
Rot. Bonds8

About 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1186583) has the molecular formula C21H21BrN2O5S and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID1186583
Molecular FormulaC21H21BrN2O5S
Molecular Weight493.38 g/mol
Exact Mass492.04
IUPAC Name2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1
InChIInChI=1S/C21H21BrN2O5S/c1-5-29-13-8-6-12(7-9-13)15-11-30-21(23-15)24-20(25)14-10-16(26-2)18(27-3)19(28-4)17(14)22/h6-11H,5H2,1-4H3,(H,23,24,25)
InChIKeyIJWDMWFLAYYVSQ-UHFFFAOYSA-N
XLogP5.25
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 19195145
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1186581
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
4,5-dibromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19205233
3,5-dibromo-2-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 17117064
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224419
3,4,5-trimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3917091
3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225668
2,5-dimethoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848687
2,5-dimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16557171
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19175491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 1186583) is 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is CCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1.
What is the InChIKey of 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is IJWDMWFLAYYVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5S/c1-5-29-13-8-6-12(7-9-13)15-11-30-21(23-15)24-20(25)14-10-16(26-2)18(27-3)19(28-4)17(14)22/h6-11H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 493.38 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1186583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).