N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

C21H22N2O4S — CID 108747733

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)c3cc(C)ccc3OC)sc2c1
InChIInChI=1S/C21H22N2O4S/c1-4-27-14-6-7-16-19(12-14)28-21(22-16)23-20(25)10-8-17(24)15-11-13(2)5-9-18(15)26-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,22,23,25)
InChIKeyHSBHJROUTGAOLY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.61
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (PubChem CID 108747733) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
PubChem CID108747733
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)c3cc(C)ccc3OC)sc2c1
InChIInChI=1S/C21H22N2O4S/c1-4-27-14-6-7-16-19(12-14)28-21(22-16)23-20(25)10-8-17(24)15-11-13(2)5-9-18(15)26-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,22,23,25)
InChIKeyHSBHJROUTGAOLY-UHFFFAOYSA-N
XLogP4.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide with MolForge

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108747754
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
4-(2-methoxy-5-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108796089
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide (CID 108747733) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is CCOc1ccc2nc(NC(=O)CCC(=O)c3cc(C)ccc3OC)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
The InChIKey is HSBHJROUTGAOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-14-6-7-16-19(12-14)28-21(22-16)23-20(25)10-8-17(24)15-11-13(2)5-9-18(15)26-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,22,23,25).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide has a molecular weight of 398.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108747733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).