5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C17H16BrN3O3S2 — CID 52671880

IUPAC5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCCOc1ccc2nc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C17H16BrN3O3S2/c1-3-24-10-4-5-11-13(8-10)26-17(19-11)20-15(22)9-21(2)16(23)12-6-7-14(18)25-12/h4-8H,3,9H2,1-2H3,(H,19,20,22)
InChIKeyAUSRMUNJBYYOQB-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.23
Rot. Bonds6

About 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 52671880) has the molecular formula C17H16BrN3O3S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID52671880
Molecular FormulaC17H16BrN3O3S2
Molecular Weight454.37 g/mol
Exact Mass452.98
IUPAC Name5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCCOc1ccc2nc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)sc2c1
InChIInChI=1S/C17H16BrN3O3S2/c1-3-24-10-4-5-11-13(8-10)26-17(19-11)20-15(22)9-21(2)16(23)12-6-7-14(18)25-12/h4-8H,3,9H2,1-2H3,(H,19,20,22)
InChIKeyAUSRMUNJBYYOQB-UHFFFAOYSA-N
XLogP4.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide with MolForge

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Related Compounds

5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
ethyl 2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 47061733
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-piperidin-1-ium-1-ylacetamide
CID 7992190
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 52671880) is 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is CCOc1ccc2nc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)sc2c1.
What is the InChIKey of 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is AUSRMUNJBYYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S2/c1-3-24-10-4-5-11-13(8-10)26-17(19-11)20-15(22)9-21(2)16(23)12-6-7-14(18)25-12/h4-8H,3,9H2,1-2H3,(H,19,20,22).
What are the key properties of 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 52671880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).